My interests lie in the fields of computational chemistry, molecular biology and machine learning. In particular I am interested in the development of efficient algorithms for parallel computation of Classical, Quantum Mechanical and hybrid Quantum/Molecular Mechanical (QM/MM) techniques.  I am also interested in the use of MM and QM/MM Molecular Dynamics algorithms for the determination of physical and chemical properties of protein based systems. I am currently working as part of the AMBER development team integrating new features into AMBER including being the principal developer of the world's fastest GPU accelerated Molecular Dynamics package (AMBER 14), a fast and feature rich modern QM/MM implementation, a Nudged Elastic Band (NEB) method for locating low energy reaction pathways in enzymes and RNA, improvements to the AMBER force fields for accurately modelling the structure of peptide linkages in proteins, a comprehensive all atom force field for simulation of lipid membranes and a new software module for performing automated multiple dimension parameter fitting to high level quantum data.

My current research is directed towards developing new molecular dynamics techniques for studying protein reactivity and reaction pathways with the goal of furthering the understanding of such complex mechanistic processes in order to aid the development of new drugs and to improve current biofuel technologies.

One of my recent publications was featured on the front cover of the January 2014 edition of the Journal of Computational Chemistry.

Madej, B., Gould, I.R., Walker, R.C., "A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field", J. Phys. Chem. B., 2015, in press.

Hopkins C.W., Le Grand, S., Walker, R.C., Roitberg, A.E., "Long Time Step Molecular Dynamics through Hydrogen Mass Repartitioning", J. Chem. Theory. Comput., 2015, 11 (4), 1864-1874, DOI: 10.1021/ct5010406 (Full Text PDF)

Adhikary, R., Yu, W., Oda, M., Chen, T., Walker, R.C., Stanfield, R., Wilson, I., Zimmermann, J., Romesburg, F.E., "Adaptive mutations alter antibody structure and dynamics during affinity maturation", Biochemistry, 2015, 54 (11), 2085-2093, DOI: 10.1021/bi501417q (Full Text PDF)

Anandakrishnan, R., Drozdetski, A., Walker, R.C., Onufriev, A.V., "Speed of Conformational Change: Comparing Explicit and Implicit Solvent Molecular Dynamics Simulations", Biophysical Journal, 2015, 108, 1153-1164, DOI: 10.1016/j.bpj.2014.12.047 (Full Text PDF)

Skjevik, A.A., Madej, B.D., Dickson, C.J., Teigen, K., Gould, I.R., Walker, R.C., "All-Atom Lipid Bilayer Self-Assembly with the AMBER and Charmm Lipid Force Fields", Chemical Communications, 2015, 51, 4402, DOI: 10.1039/C4CC09584G (Full Text PDF, Supplemental Material)

Mones, L., Jones, A., Goetz, A.W., Laino, T., Walker, R.C., Leimkuhler, B., Csanyi, G., Bernstein, N., "The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.", J. Comput. Chem., 2015, 36, pp. 633-648, DOI: 10.1002/jcc.23839 (Full Text PDF)

Betz, R.M., Walker, R.C., "Paramfit: Automated optimization of force field parameters for molecular dynamics simulations", J. Comp. Chem., 2015, 36 (2), pp79-87, DOI: 10.1002/jcc.23775. (Full Text PDF, Cover Image)

Betz, R.M., Walker, R.C., "Streamlining Development of a Multimillion-Line Computational Chemistry Code", IEEE Computing in Science and Engineering, 2014, DOI: 10.1109/MCSE.2014.9, 16 (3), pp10-17. (Full Text PDF)

Zhang, X., Walker, R.C., Phizicky, E., Mathews, D., "The influence of sequence and covalent modifications on yeast tRNA dynamics", J. Chem. Theory. Comput., 2014, 10 (8), pp3473-3483. DOI: 10.1021/ct500107y (Full Text PDF, Supplementary Material)

Yinglong, M., Sinko, W., Levi, P., Bucher, D., Walker, R.C., McCammon, J.M., "Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation", J. Chem. Theory Comput., 2014, 10 (7), pp 2677-2689, DOI: 10.1021/ct500090q (Full Text PDF)

Mendieta-Moreno, J.I., Walker, R.C., Lewis, J.P., Gomez-Puertas, P., Mendieta J., Ortega, J., "Fireball/amber: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems", J. Chem. Theory Comput., 2014, DOI: 10.1021/ct500033w, 10 (5), pp2185-2193. (Full Text PDF)

Noodleman, L. Han Du, W. Fee. J, Goetz, A.W., Walker, R.C., "Linking Chemical Electron-Proton transfer to Proton Pumping in Cytochrome c Oxidase: Broken Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron-Copper Dinuclear Complex", Inorg. Chem., 2014, 53 (13), pp 6458-6472, DOI: 10.1021/ic500363h. (Full Text PDF, Supplementary Material 1,2,3)

Case, D.A., Walker, R.C. et al. AMBER 14, 2014, University of California, San Francisco.

Betz, R.M., DeBardeleben, N.A., Walker, R.C., "An Investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations", Concurrency and Computation: Practice and Experience, 2014, DOI: 10.1002/cpe.3232 (Full Text PDF)

Dickson, C.J., Madej, B.D., Skjevik, A.A., Betz, R.M., Teigen, K., Gould, I.R., Walker, R.C., "Lipid14: The Amber Lipid Force Field", J. Chem. Theory Comput., 2014, 10(2), pp865-879, DOI: 10.1021/ct4010307 (Full Text PDF, Supplementary Material)

Frank, M., Walker, R.C., Lanzilotta, W.N., Prestegard, J.H., Barb, A.W., "Immunoglobulin G1 Fc domain motions: implications for Fc engineering", J. Mol. Biol., 2014, 426(8), 1799-1811, DOI: 10.1016/j.jmb.2014.01.011 (Full Text PDF)

Goetz, A.W., Clark, M.A., Walker, R.C., "An extensible interface for QM/MM molecular dynamics simulations with AMBER.", J. Comput. Chem., 2014, 35, pp95-108 DOI: 10.1002/jcc.23444 (Full Text PDF, Supplemental Material, Cover Image)

Barkho, S., Pierce, L.C.T., McGlone, M.L., Li, S., Woods Jr, V.L., Walker, R.C., Adams, J.A., Jennings, P.A., "Distal Loop Flexibility of a Regulatory Domain Modulates Dynamics and Activity of C-Terminal Src Kinase (Csk)", PLoS Comput Biol 2013, 9(9): e1003188. DOI: 10.1371/journal.pcbi.1003188

Salomon-Ferrer, R., Goetz, A.W., Poole, D., Le Grand, S., Walker, R.C., "Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald", J. Chem. Theory Comput., 2013, 9 (9), pp3878-3888, DOI: 10.1021/ct400314y (Full Text PDF, Supplemental Material PDF Supplemental Material Tar).

Bastidas, A.C., Pierce, L.C., Walker, R.C., Johnson, D.A., Taylor, S.S., "Influence of N-Myristylation and Ligand Binding on the Flexibility of the Catalytic Subunit of Protein Kinase A", Biochemistry., 2013, 52 (37) pp6368-6379, DOI: 10.1021/bi400575k (Full Text PDF, Supplemental Material).

Betz, R.M., Walker, R.C., "An Investigation of the Effects of Error Correcting Code on GPU-accelerated Molecular Dynamics Simulations", XSEDE '13 Proceedings of the Conference on Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013, DOI: 10.1145/2484762.2484774 (Full Text PDF)

Kaus, J.W., Pierce, L.T., Walker, R.C., McCammon, J.A., "Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package", J. Chem. Theory. Comput., 2013, 9 (9), pp4134-4139 DOI: 10.1021/ct400340s (Full Text PDF, Supplemental Material)

Betz, R.M., Walker, R.C., "Implementing Continuous Integration Software in
an Established Computational Chemistry Software Package", IEEE SE-CSE 2013, San Francisco, USA. (Full Text PDF) Awarded best paper.

Grand, S.L.; Goetz, A.W.; Walker, R.C.; "SPFP: Speed without compromise - a mixed precision model for GPU accelerated molecular dynamics simulations", Chem. Phys. Comm., 2013, 184, pp374-380, DOI: 10.1016/j.cpc.2012.09.022 (Full Text PDF)

Salomon-Ferrer, R.; Case, D.A.; Walker, R.C.; "An overview of the Amber biomolecular simulation package", WIREs Comput. Mol. Sci., 2013, :3 198-210, DOI: 10.1002/wcms.1121 (Full Text PDF)

Isborn, C.M.; Goetz, A.W.; Clark, M.A.; Walker, R.C.; Martinez, T.J.; "Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein", J. Chem. Theory Comput., 2012, 8 (12), pp. 5092-5106, DOI: 10.1021/ct3006826 (Full Text PDF, Supplemental Material)

Skjevik, A.A,; Madej. B.D.; Walker, R.C.; Teigen, K.; "LIPID11: A Modular Framework for Lipid Simulations Using Amber", Journal of Physical Chemistry B, 2012, 116 (36), pp 11124-11136, DOI: 10.1021/jp3059992 (Full Text PDF, Supplemental Material)

Dickson, C.J.; Rosso, L.; Betz, R.M.; Walker, R.C.; Gould, I.R., "GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid.", Soft Matter, 2012, 8, 9617-9627, DOI: 10.1039/C2SM26007G (Full Text PDF, Supplemental Material)

Pierce, L.C.T.,; Salomon-Ferrer, R.; de Oliveira, C.A.F.; McCammon, J.A.; Walker, R.C., "Routine access to millisecond timescale events with accelerated molecular dynamics.", Journal of Chemical Theory and Computation, 2012, 8(9), 2997-3002, DOI: 10.1021/ct300284c

Park, K.; Goetz, A.W.; Walker, R.C.; Paesani, F., "Adaptive QM/MM molecular dynamics simulations of aqueous systems.", Journal of Chemical Theory and Computation, 2012, 8 (8), pp 2868-2877, DOI: 10.1021/ct300331f (Full Text PDF)

Votapka, L., Ozlem, D., Swift, R.V., Walker, R.C., Amaro, R., "Variable ligand- and receptor-binding hot spots in key strains of influenza neuraminidase.", J Mol Genet Med, 2012, 6, 293-300. (Full Text PDF)

Goetz, A.W., Williamson, M.J., Xu, D., Poole, D.,Grand, S.L., Walker, R.C. "Routine microsecond molecular dynamics simulations with amber - part i: Generalized born", J. Chem. Theo. Comp., 2012, 8 (5), pp 1542-1555, DOI:10.1021/ct200909j (Full Text PDF)

Case, D.A., Walker, R.C. et al. AMBER 12, 2012, University of California, San Francisco.

Dodson ML , Walker RC , Lloyd RS, "Carbinolamine Formation and Dehydration in a DNA Repair Enzyme Active Site", PLoS ONE, 2012, 7(2): e31377. DOI: 10.1371/journal.pone.0031377 (Full Text PDF)

Amaro, R.E., Swift, R.V., Votapka, L., Li, W.W., Walker, R.C., Bush, R.M., "Mechanism of 150-cavity formation in influenza neuraminidase", Nature: Communications, 2:388 doi: 10.1038/ncomms1390, 2011 (Full Text PDF)

Case, D.A., Walker, R.C. et al. AMBER 11, 2010, University of California, San Francisco.

Goetz, A.W., Woelfe, T., Walker, R.C., "Quantum Chemistry on Graphics Processing Units", Ann. Rep. Comp. Chem., vol 6. 2010, 21-35 (Chapter 2) (Full Text PDF)

Xu, D., Williamson, M.J., Walker, R.C., "Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units.", Ann. Rep. Comp. Chem., vol 6. 2010, 2-19 (Chapter 1) (Full Text PDF)

Lawrenz, M., Wereszczynski, J., Amaro, R., Walker, R.C., Roitberg, A.E., McCammon, J.A., "Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy", Proteins, 2010, 78, 2523-2532. (Full Text PDF)

Zhong, L., Walker, R.C., Brady, J.W. et al., "Computational Simulations of the Trichoderma reesei Cellobiohydrolase I Acting on Microcrystalline Cellulose Iβ: The Enzyme-Substrate Complex", Carb. Res., 2009, 344, 1984-1992. (Full Text PDF)

Seabra, G.M., Walker, R.C., Roitberg, A.E., "Are Current Semi-Empirical Methods Better than Force Fields? A Study from the Thermodynamics Perspective", J. Phys. Chem. A., 2009, 113, 11938-11948. (Full Text PDF)

Bergonzo, C., Campbell, A.J., Walker, R.C., Simmerling, C., "A Partial Nudged Elastic Band Implementation for Use with Large or Explicitly Solvated Large Systems", Int. J. Quant. Chem., 2009, 109, 15, 3781-3790. (Full Text PDF)

Crowley, M.F., Williamson, M.J., Walker, R.C., "CHAMBER: Comprehensive Support for CHARMM Force Fields Within the AMBER Software", Int. J. Quant. Chem., 2009, 109, 15, 3767-3772. (Full Text PDF)

C. David Sherrill, Bobby G. Sumpter, Mutasem O. Sinnokrot, Michael S. Marshall, Edward G. Hohenstein, Ross C. Walker, Ian R. Gould, "Assessment of standard force field models against high-quality ab initio potential curves for prototypes of -, CH/, and SH/ interactions", J. Comput. Chem, 2009, 30, 2187-2193. (Full Text PDF)

Crowley, M. F.; Uberbacher, E. C.; Brooks, C. L., III; Walker, R. C.; Nimlos, M. R.; Himmel, M. E., "Developing improved MD codes for understanding processive cellulases", SCIDAC 2008: Scientific Discovery Through Advanced Computing, 2008, 125: 12049-12049. (Full Text PDF)

Sharikov, Y., Walker, R.C., Greenberg, J., Kouznetsova, V., Nigam, S., Miller, M.A.,  Masliah, E., Tsigelny, I.F., "MAPAS: a tool for prediction of membrane-contacting protein surfaces" Nature: Methods, 2008, 5(2), 119. (Full Text PDF, Supplemental Material PDF)

Case, D.A., Walker, R.C. et al. AMBER 10, 2008, University of California, San Francisco.

Walker, R.C., Crowley, M.F., Case, D.A., "The Implementation of a Fast and Accurate QM/MM Potential Method in AMBER." J. Comp. Chem. 2008, 29, 1019-1031. (Full Text PDF, Supplemental Material PDF)

Seabra, G.M., Torras-Costa, J., Walker, R.C., Roitberg, A.E. "Mixed QM/MM calculations in Biological Systems" John von Neumann Institut fur Computing, NIC Series, 2007, 34, 37-43 (Full Text PDF)

Zhong, L. Walker, R.C, Brady, J.W. et al. "Interactions of the Complete Cellobiohydrolase I from Trichodera reesei with Microcrystalline Cellulose IB.", Cellulose. 2008, 15, 261-273 (Full Text PDF)

Raman, S., Bin, Q., Baker, D., Walker, R.C. "Advances in Protein Structure Prediction on Massively Parallel Systems: Recent Successes with the Rosetta Software and Future Directions.", IBM Journal of R and D. 2008, 5, 7-17 (Full Text PDF)

Seabra, G.M, Walker, R.C., Elstner, M., Case, D.A., Roitberg, A.E., "Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package.", J. Phys. Chem A. 2007, 111, 5655-5664. (Full Text PDF)

Nimlos, M.R., Walker, R.C. Himmel, M. et al., "Molecular Modeling Suggests Induced Fit of Family I Carbohydrate Binding Modules with a Broken Chain Cellulose Surface.", Prot. Eng., Des and Sel. 2007, 20(4), 179-187. (Full Text PDF)

Walker, R.C., Gould, I.R., Klug, D.R. "A Comparison of the Performance of Ab Initio, DFT and Semi- Empirical Methods for Probing Equilibrium Fluctuations." J. Comp. Chem., 2007, 28(2), 478-490 (Full Text PDF)

Case, D.A., Walker, R.C. et al. AMBER 9, (2006), University of California, San Francisco.

Walker, R.C., Cho, B.M., Amer, H., Mercer, I.P., Gould, I.R., Klug, D.R., "The effect of adiabaticity on electron dynamics in Zinc Myoglobin." J. Phys. Chem. B., 2005, 109(12), 5954-5961. (Full Text PDF)

Case, D.A., Crowley, M.F., Walker, R.C. et al. "Computer Modeling of Proteins and Nucleic Acids", Sci. Rep. of The Scripps Research Institute. 2005, 189-190.

Case, D.A., Crowley, M.F., Walker, R.C. et al. "Computer Modeling of Proteins and Nucleic Acids", Sci. Rep. of The Scripps Research Institute. 2004, 182-184.

Walker, R.C., Klug, D.R. et al. "Large and fast relaxations inside a protein: Calculation and measurement of reorganisation energies in alcohol dehydrogenase.", J. Phys. Chem. B., 2002, 106(46). 11658-11665 (Full Text PDF)

Bhuiyan, A., Needham, P., Walker, R.C., "Amber PME Molecular Dynamics Optimization", ed. Jeffers, J., Reinders, J., in High Performance Parallelism Pearls Volume Two: Multicore and Many-core Programming Approaches, 2015, ISBN 978-0128038192 (Purchase Here)

Nurisso, A., Daina, A., Walker, R.C., "A Practical Introduction to Molecular Dynamics Simulations: Applications to Homology Modeling", Ed. A. Orry, Springer, Methods in Molecular Biology Series, 2012, vol 857, ISBN 978-1-61779-587-9 (Purchase Here)

Tsigelny, I.F., Sharikov, Y., Walker, R.C., Greenberg, J., Kouznetsova, V., Miller, M.A., Masliah, E., "Membrane-active peptides: methods and results on structure and function", Ed. M. Castanha, International University Line, La Jolla, CA, 2010, ISBN: 978-0-9720774-5-3 (Purchase Here)

Chapter entitled "Computer Simulations of Cellulase", in "Biomass Recalcitrance", Ed. Dr. M. Himmel, NREL, Blackwell Publishing, Oxford, UK, 2008, ISBN: 978-1405-16360-6 . (Purchase Here)

Seabra, G.M., Walker, R.C., Roitberg, A.E., "Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study.", Ed. Prof. Sylvio Canuto, Springer, 2008, ISBN: 978-1-4020-8269-6. (Purchase Here)
 

2015-06-30 Lawrence Livermore National Laboratory, Livermore, CA. "Lights, Computer, Action: GPU Accelerated Molecular Dynamics - From Enzyme Activation to Membrane Dynamics", Ross C. Walker, Invited Seminar Speaker.

2015-06-29 Lawrence Livermore National Laboratory, Livermore, CA. "The Rise of the GPU: From Quake to Simulation Workhorse", Ross C. Walker, DOE HPC Summer School, Invited Speaker

2015-04-16 Bioinformatics in Torun, Recomb Satellite Conference 2015, Torun, Poland, "Lights, Computer, Action: GPU Accelerated MD, from Enzymes to Lipid Bilayers.", Ross C. Walker, Plenary Speaker.

2015-03-18 NVIDIA Graphics Technology Conference 2015, San Jose, CA, "Speed Without Compromise: Rethinking Precision in MD Calculations in the Era of Vanishing Double Precision FloPs", Ross C. Walker, Invited Speaker

2015-02-16 AMBER Developers Meeting 2015, UFL, Gainesville, FL, "Updates and New Science in AMBER 15", Ross C. Walker, Invited Speaker

2015-01-22 Drexel University, "Lights, Computer, Action: GPU Accelerated Molecular Dynamics, from Enzyme Activation to Membrane Dynamics", Ross C. Walker, Invited Speaker

2014-12-04 Zing Conference on Mathematical and Computational Medicine, Cancun, Mexico, "Fast and Reliable Ligand Binding Free Energies - Thermodynamic Integration on GPUs", Ross C. Walker, Invited Speaker

2014-11-19 Supercomputing 2014, New Orleans, LA. "AMBER: The How, What and Why on an Intel Xeon Phi", Perri Needham & Ross C. Walker, Invited Speaker

2014-10-06 Intel Corp, Portland, OR. "Porting and Optimization of the AMBER Molecular Dynamics Package on Xeon and Xeon Phi Architectures", Invited Speaker

2014-08-12 248th American Chemical Society National Meeting, San Francisco, CA, "Amber lipid force field: Lipid14 and beyond"

2014-08-10 248th American Chemical Society National Meeting, San Francisco, CA, "Taking molecular simulation to 11: Tales of classical and QM/MM MD", Invited Speaker

2014-08-05 UCSD Workshop on Biological Molecules, Cells, and Beyond, "Lights, Computer, Action: Taking Molecular Simulation to 11, from GPUs to Lipid Self Assembly", Invited Speaker

2014-06-02 Barcelona Supercomputer Center, Barcelona, Spain, " Lights, Computer, Action: GPU Accelerated Molecular Dynamics, from Enzyme Activation to Membrane Dynamics", Invited Speaker

2014-05-21 2014 Workshop on Free Energy Methods in Drug Design, "Fast and Reliable Ligand Binding Free Energies - Thermodynamic Integration on GPUs", Vertex Pharmaceuticals, Boston, MA, Invited Speaker

2014-05-13 NVIDIA Webinar, "AMBER 14 and GPUs: Creating the World's Fastest MD Package on Commodity Hardware", Invited Speaker

2014-04-30 University of Kwazulu Natal, Durban, South Africa, "From GPUs to Lipid Self Assembly: State of the Art in Molecular Dynamics Simulations", Invited Speaker.

2014-04-04 International Conference of Computational Methods in Science and Engineering. "Fast and Reliable Ligand Binding Free Energies – Thermodynamic Integration on GPUs", Invited Speaker, Athens, Greece.

2014-03-26 NVIDIA Graphics Technology Conference. "Computing the Cure: Combining Sequencing and Physical Simulation on GPUs to Provide Patient Customized Cancer Treatments", Invited Speaker, San Jose, CA.

2014-02-19 U.S. Government Science & Technology Evaluation Panel - BioSciences Working Group. "Simulation and Modeling of Molecular Interactions", Invited to brief US Government Panel, Mitre Corp, McLean, VA.

2014-02-13 NVIDIA Life Sciences Dev Tech Conference. "Molecular Dynamics, Machine Learning, Maxwell, and beyond: Some modest proposals", San Jose, CA. Invited Speakers. Ross C. Walker & Scott Le Grand

2014-01-17 AMBER Developers Meeting, Stony Brook University, Long Island, New York. "GPUs, Adaptive QM/MM, Lipids, Automated Parameter fitting and other updates for AMBER 14", Invited Speaker, Ross C. Walker

2013-12-09 S2I2 Tensor Group Workshop, Laguna Beach, CA, "Taking Molecular Simulation to 11 - Tales of Classical and QM/MM MD", Invited Speaker, Andreas W. Goetz, Ross C. Walker

2013-12-03 Zing Protein and RNA Structure Prediction, Playa Del Carmen, Mexico "Towards an Automated Pipeline for the Refinement of RNA Crystal Structures", Invited Speaker, Ross C. Walker

2013-11-12 Biomedical Research Academy of Athens, Greece "Lights, Computer, Action: GPU Accelerated Molecular Dynamics, from Enzyme Activation to Membrane Dynamics", Invited Speaker, Ross C. Walker

2013-11-05 CUDA Teaching Center, SDSC "Molecular Dynamics and the GPU Revolution" / "Carbon Footprint of Molecular Dynamics Simulations", Keynote Speaker, Ross C. Walker, NVIDIA GPU Computing Event, SDSC, 5/6 Nov 2013.

2013-10-23 Universidad de Buenos Aires, Argentina. "Transforming Molecular Dynamics - a GPU Revolution", Ross C. Walker, Invited Speaker

2013-09-11 246th American Chemical Society National Meeting, Indianapolis, IN. "The Impact of Kepler: Molecular Dynamics and the GPU Revolution", Ross C. Walker, Invited Speaker

2013-09-08 246th American Chemical Society National Meeting, Indianapolis, IN. "Tales from a member of the PME generation: From QM/MM to GPUs", Ross C. Walker, Invited Speaker

2013-07-18 Novartis, Cambridge, MA. "High throughput molecular dynamics simulations on workstation hardware", Ross C. Walker, Invited Speaker

2013-07-18 Novartis, Cambridge, MA. "Accurate simulation of lipid bound proteins", Ross C. Walker, Invited Speaker

2013-07-11 University of California, Office of the President, Lab Research Fees Symposium. "Novel Approaches for Analysis of Large Scale MD Simulations", Ross C. Walker, Invited Speaker

2013-04-24 Northeastern University, Boston, MA, NVIDIA GPU Technology Workshop, "Molecular Dynamics and the GPU Revolution: Sampling for the 99%", Ross C. Walker, Keynote Speaker

2013-04-15 University of California Los Angeles, "Transforming molecular biology research through extreme acceleration of AMBER molecular dynamics simulations: Sampling for the 99%", Ross C. Walker, Invited Speaker

2013-04-10 245th American Chemical Society Conference, New Orleans, LA, "Lipid 12: Accurate membrane simulations with a redesigned modular phospholipid force field for AMBER", Ross C. Walker, Benjamin Madej, Ian R. Gould, Callum J. Dickson

2013-04-07 245th American Chemical Society Conference, New Orleans, LA, "Merits of Adaptive Multiscale QM/MM Approaches", Ross C. Walker, Andreas W. Goetz.

2013-03-19 NVIDIA Graphics Technology Conference 2013, San Jose, CA, "The Impact of Kepler on AMBER: Molecular Dynamics and the GPU Revolution", Ross C. Walker, Invited Speaker

2013-03-12 AMBER Developers Meeting, University of Utah, Salt Lake City, "Updates to the Lipid 12 force field", Ross C. Walker, Invited Speaker

2013-03-12 AMBER Developers Meeting, University of Utah, Salt Lake City, "AMBER, the Cloud and GPUs - an Update", Ross C. Walker, Invited Speaker

2013-03-05 NVIDIA Online Webinar, "AMBER and Kepler GPUs", Ross C. Walker, Invited Speaker.

2013-01-24 Invited Speaker, University of Bergen Seminar Series, Bergen Norway, "Identifying novel drug targets with advanced molecular dynamics simulations: Application to adenovirus proteases", Ross C. Walker, Invited Speaker.

2012-12-03 Zing Conference on Mathematical and Computational Medicine, "Elucidating enzyme activation pathways with advanced molecular dynamics simulations: Application to Adenovirus Protease", Ross C. Walker, Invited Speaker.

2012-07-26 Gordon Research Conference in Computational Chemistry, Mount Snow, VT, "Extreme acceleration of AMBER molecular dynamics: Sampling for the 99%", Ross C. Walker, Invited Speaker.

2012-07-17 XSEDE 12 Conference, Chicago, Il, "Transforming Molecular Biology through Extreme Acceleration of Molecular Dynamics", Ross C. Walker.

2012-07-12 Joint Charmm/Amber meeting, NIH, MD. "Extreme acceleration of AMBER molecular dynamics", Ross C. Walker, Invited Speaker.

2012-06-06 CUNY Accelerators in High Performance Computing and Computational Science, Staten Island, NY, "Transforming research in molecular biology through extreme acceleration of AMBER molecular dynamics simulations: Sampling for the 99%", Ross C. Walker, Plenary Speaker

2012-05-16 NVIDIA Graphics Technology Conference, San Jose, CA, "Moving Molecular Dynamics beyond the microsecond: Smart Sampling for the 99%", Ross C. Walker, Invited Speaker.

2012-05-04 NAIS - State of the Art Algorithms in Molecular Dynamics - Workshop, University of Edinburgh, Edinburgh, Scotland, "Transforming research in molecular biology through extreme acceleration of AMBER molecular dynamics simulations: Sampling for the 99%", Ross C. Walker, Plenary Speaker.

2012-03-25 243rd American Chemical Society National Meeting, San Diego, CA, "Developing a comprehensive modular phospholipid force field for AMBER", Ross C. Walker, Age Skjevik and Knut Teigen

2012-03-25 243rd American Chemical Society National Meeting, San Diego, CA, "Exploration of the human adenovirus protease activation pathway via nudget elastic band (NEB), accelerated molecular dynamics(AMD), and long timescale molecular dynamics simulations", Romelia Salomon-Ferrer, Ross C. Walker

2012-03-25 243rd American Chemical Society National Meeting, San Diego, CA, "Insights into reactions in aqueous solution from adaptive QM/MM simulations with AMBER", Andreas W Goetz, Ross C Walker, Rosa E Bulo, Carine Michel, Paul Fleurat-Lessard

2012-01-15 AMBER Developers Meeting, Rutgers, NJ, "GPU and QM/MM updates for AMBER 12.", Ross C. Walker

2011-12-07 NVIDIA Life Sciences Summit, Invited Speaker, Santa Clara, CA, "Current challenges in GPU computing in the life sciences", Ross C. Walker

2011-11-15 Supercomputing 2011, Seattle, WA, "Routine Microsecond Molecular Dynamics Simulations using AMBER - Transformative Science with GPU Desktop Supercomputers", Ross C. Walker

2011-11-13 Supercomputing 2011, XSEDE Underrepresented Student Outreach and Education Program, Invited Speaker, "Scientific Successes in the Life Sciences Enabled by HPC.", Ross C. Walker

2011-07-21 9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Santiago de Compostela, Spain "Towards routine microsecond molecular dynamics simulations of proteins on commodity hardware: Extreme GPU acceleration of AMBER", Ross C. Walker

2011-06-30 Cambridge University, England, Invited Speaker, "Supercomputer in a Desktop: Extreme Acceleration of Scientific Applications Using NVIDIA GPUs.", Ross C. Walker

2011-06-02 San Diego Supercomputer Center, UCSD, TRO Research Seminar Series "Development and application of structure-based potentials for parallel simulation of a key transcriptional module.", Ross C. Walker

2011-05-27 Universidad Nacional de Cordoba, Cordoba, Argentina. Invited Speaker, NVIDIA Sponsored GPU Summer School "GPUs for capability computing. Designing algorithms for scientific computation on Graphics Processing Units.", Ross C. Walker

2011-05-12 University of Rochester, NY, Invited Speaker, "Towards routine microsecond molecular dynamics simulations of proteins on commodity hardware: Extreme GPU acceleration of AMBER.", Ross C. Walker

2011-04-26 SUNY Stony Brook, Invited Speaker, "Supercomputer in a Desktop: Extreme Acceleration of Scientific Applications Using NVIDIA GPUs.", Ross C. Walker

2011-03-31 241st American Chemical Society Meeting, Anaheim, CA, "Adaptive solvent QM/MM molecular dynamics simulations with AMBER.", Andreas.W.Goetz, Rosa E. Bulo and Ross C. Walker

2011-02-10 Brown University, Providence, RI, Invited Speaker, "Possible drug targets in the activation of the adenovirus protease enzyme identified using Nudged Elastic Band Simulations.", Ross C. Walker

2010-10-25 UCSD Computational Science and Engineering Seminar, Invited Speaker. "Bringing GPUs to Mainstream Molecular Dynamics Packages", Ross C. Walker

2010-10-15 IBM Almaden, CA, Invited Speaker. "Probing enzyme reaction pathways with molecular dynamics simulations: Application to adenovirus proteases.", Ross C. Walker

2010-09-23 NVIDIA Graphics Technology Conference 2010, San Jose, CA, Invited Speaker. "Bringing GPUs to mainstream molecular dynamics packages, acceleration of AMBER molecular dynamics simulations using NVIDIA GPUs: Achieving high performance without sacrificing accuracy.", Ross C. Walker

2010-09-17 Undergraduate Research Symposium, Hope College, MI, Invited Speaker. "Probing enzyme reaction pathways with molecular dynamics simulations: Application to adenovirus proteases.", Ross C. Walker

2010-09-16 Undergraduate Research Symposium, Calvin College, MI, Invited Speaker. "Probing enzyme reaction pathways with molecular dynamics simulations: Application to adenovirus proteases.", Ross C. Walker

2010-08-25 240th American Chemical Society Meeting, Boston, MA, Emerging Technologies Award Finalist. "Bringing GPUs to mainstream molecular dynamics packages, acceleration of AMBER molecular dynamics simulations using NVIDIA GPUs: Achieving high performance without sacrificing accuracy.", Ross C. Walker

2010-08-24 240th American Chemical Society Meeting, Boston, MA, "Lipid10: A comprehensive phospholipid force field for AMBER.", Ross C. Walker, Age Skjevik & Knut Teigen.

2010-08-04 TeraGrid 10 Conference, Pittsburgh, PA., "Acceleration of AMBER Molecular Dynamics Simulations using NVIDIA GPUs: Performance Improvements, Validation and Lessons Learned.", Ross C. Walker

2010-06-29 University of Pittsburgh GPU Symposium, Invited Speaker., "Acceleration of AMBER Molecular Dynamics Simulations using NVIDIA GPUs: Maximizing Scientific Throughput Without Sacrificing Accuracy", Ross C. Walker

2010-06-14 Lawrence Livermore National Laboratory, Invited Speaker., "Developing Next Generation Antiviral Drugs - Approaches to the Computational Prediction of Enzyme Activation Pathways." Ross C. Walker

2010-06-10 Lawrence Livermore National Laboratory, Invited Speaker., "Developing Next Generation Antiviral Drugs - Approaches to the Computational Prediction of Enzyme Activation Pathways." Ross C. Walker

2010-04-26 BioStructure Seminar, University of Duesseldorf, Invited Speaker., "Insights into the Activation Pathway of the Adenovirus Protease Enzyme using Nudged Elastic Band Simulations", Ross C. Walker

2010-03-22 239^th American Chemical Society Meeting, San Francisco, CA, "Novel approaches to QM/MM MD simulation of biomolecules: Recent developments within the AMBER MD package.", Andreas W. Goetz, Ross C. Walker

2010-01-23 AMBER Developers Meeting Jan 2010, Pre-AMBER11 release. Stony Brook, NY, "NVIDIA GPU Acceleration of Molecular Dynamics Simulations in AMBER", Ross C. Walker

2009-11-17 Supercomputing 2009, Portland, OR, "NVIDIA GPU Acceleration of Molecular Dynamics Simulations in AMBER", NVIDIA Invited Speaker, Ross C. Walker

2009-05-18 Yale University, CT, "Applications of Semi-empirical Methods to the Study of Biological Molecules", Ross C. Walker

2009-05-18 Yale University, CT, "An Overview of the NSF TeraGrid Supercomputer Resources", Ross C. Walker

2009-03-24 237^th American Chemical Society National Meeting, Salt Lake City, UT, "A QM/MM study of the cis-trans isomerism in peptide bonds", Ross C. Walker, Gustavo de M. Seabra, Adrian E. Roitberg

2009-03-22 Michael Dewar Memorial Symposium, 237^th American Chemical Society National Meeting, Salt Lake City, UT, "Insights into the activation pathway of the adenovirus protease enzyme: Large scale nudged elastic band simulations on NSF supercomputers.", Ross C. Walker

2009-02-28 49^th Sanibel Meeting, St. Simon's Island, GA. "Applications of Semi-Empirical Methods to the Study of Biological Molecules.", Gustavo de M. Seabra, Adrian E. Roitberg and Ross C. Walker

2009-02-27 AMBER Developers Meeting Feb 2009, Pre-AMBER 11 release. 49^th Sanibel Meeting, St. Simon's Island, GA. "Implementation of support for variable 1-4 non-bond scaling in AMBER 11. Updates to topology files and impact for GLYCAM simulations.", Ross C. Walker

2009-02-27 AMBER Developers Meeting Feb 2009, Pre-AMBER 11 release. 49^th Sanibel Meeting, St. Simon's Island, GA. "CHAMBER: A CHARMM to AMBER force field converter.", Ross C. Walker

2008-12-09 Quantum Theory Project, University of Florida, Invited Speaker, "Recent Progress in Determining the Activation Pathway of Adenovirus Proteases using Nudged Elastic Band Simulations", Ross C. Walker

2008-08-20 236^th American Chemical Society National Meeting, Philadelphia, PN, "Replica exchange QM/MM simulations of peptides in solution.", Ross C. Walker, Adrian E. Roitberg and Gustavo de M. Seabra.

2008-08-20 236^th American Chemical Society National Meeting, Philadelphia, PN, "Toward routine long timescale QM/MM/MD simulations: Improvements in AMBER's QM/MM support.", Ross C. Walker

2008-04-21 University of Illinois at Urbana-Champaign, Beckman Institute Seminar, Invited Speaker, "Insights into the Activation Pathway of the Adenovirus Protease Enzyme using Nudged Elastic Band Simulations.", Ross C. Walker.  

2008-04-09 235th American Chemical Society National Meeting, New Orleans, VA, "Energetics of rearrangement of Family 1 carbohydrate-binding modules.", Mark Nimlos, Michael Crowley, Ross C. Walker et al.

2008-04-07 235th American Chemical Society National Meeting, New Orleans, VA, "Evaluating the accuracy of semi-empirical QM/MM methods using replica exchange and AMBER 10: Phi/Psi free energy calculations of peptides in solution.", Ross C. Walker, Gustavo de M. Seabra and Adrian Roitberg.

2008-04-07 235th American Chemical Society National Meeting, New Orleans, VA, "Recent progress in MD simulations of the CBH I cellulase from T. Reesei bound to cellulose microfibrils.", John W. Brady, Ross C. Walker, et al.

2008-04-06 235th American Chemical Society National Meeting, New Orleans, VA, "Novel QM/MM investigations of enzyme catalysis.", Mark Williamson, Ian R. Gould, David R Klug and Ross C Walker.

2008-03-31 Wright Patterson Air Force Base, Dayton, OH, Invited Speaker, "An overview of the AMBER Molecular Dynamics Software Suite: Capabilities, Performance and Example Calculations.", Ross C. Walker.

2008-03-12 SIAM National Meeting - Parallel Processing for Scientific Computing, Invited Speaker, "A summary of the performance and scaling of AMBER 10 and the challenges ahead", Ross C. Walker  

2008-01-25 Brookhaven National Lab, NY, Invited Speaker, "Modeling an Enzyme to Make Ethanol from Cellulose", Ross C. Walker

2007-12-11 Quantum Theory Project, University of Florida, Invited Speaker, "Modeling an Enzyme to Make Biofuels from Biomass", Ross C. Walker

2007-11-13 Supercomputing 2007, Reno, NV, "Molecular Dynamics on Next Generation HPC Resources", Ross C. Walker

2007-10-31 UCSD Chemistry Department Faculty Symposium. "An Overview of SDSC Collaborative Research Projects", Ross C. Walker

2007-10-23 AMBER Developers Meeting 2007 - Amber 10 pre-release - San Diego, CA, "QM/MM Support in AMBER 10 - New Features and Improved Performance", Ross C. Walker

2007-08-24 2nd CMM 'Users Meet Developers' Workshop, University of Pensylvania, Philidelphia, PA - "An overview of the QM/MM Molecular Dynamics Support in Amber 9.0", Ross C. Walker

2007-08-21 American Chemical Society National Meeting, Boston, MA - "Evaluation of different quantum mechanics methods applied to biological molecules: Potential and free energy surfaces of alanine and glycine dipeptides in vacuum and in water.", Gustavo D.M. Seabra, Ross C. Walker, Adrian E. Roitberg

2007-07-18 San Diego Supercomputer Center General Staff Meeting, Invited Speaker - "Modeling An Enzyme to Make Biofuels from Biomass" & "Molecular Dynamics Simulations of Cellobiohydrolase I", Ross C. Walker

2007-07-17 San Diego Supercomputer Center Summer Institute 2007 La Jolla CA - Reducing Your Time to Solution - "Lies, Damn Lies, Statistics and Flops - Optimizing Scientific Codes for Maximum Productivity.", Ross C. Walker

2007-04-25 San Diego Supercomputer Center - National Science Foundation Funded Student Summer Program for advanced Supercomputer use. "Workshop on Single Processor Performance Optimization"., Ross C. Walker

2007-04-11 IBM, Yorktown Research Site, NY, Invited Speaker - "Automated refinements of the AMBER force field parameters for peptides.", Ross C. Walker

2007-03-28 American Chemical Society National Meeting, Chicago, IL - "Beyond Force Fields: Sampling and Folding with QM and QM/MM Hamiltonians" Adrian E. Roitberg, Ross C.Walker, and Gustavo de Miranda Seabra

2007-02-28 AMBER Developers Meeting 2007, 47th Sanibel Symposium, St. Simons Island, GA. Invited Speaker - "QMMM Support in AMBER" Ross C. Walker

2006-12-11 Future of Biomolecular Simulations Workshop, Oak Ridge National Lab. Invited Speaker - "How can we make the most of Petascale Resources for Molecular Dynamics? : Rethinking the Problem" Ross C. Walker

2006-11-15 Supercomputing 2006, Tampa FL - "HPC for Protein Structure Prediction." Ross C. Walker

2006-09-13 American Chemical Society National Meeting, San Francisco CA - "Considerations for running long timescale semi-empirical QM/MM MD simulations: A QM/MM Implementation of the Particle Mesh Ewald Approach." Ross C. Walker, David A. Case

2006-07-27 Rosetta Con 2006, Sleeping Lady, Seattle, WA - "Improving Rosetta Single Processor Performance on SDSC Supercomputers - Tips for Developers." Ross C. Walker

2006-07-18 SDSC Summer Institute 2006, La Jolla CA - Taking Your Science to the Next Level: On the Path to Petascale Computing - "Single Processor Code Optimization for the Datastar (Power 4) Architecture"

2006-03-26 American Chemical Society National Meeting, Atlanta, GA - "Implementation of SCC-DFTB in AMBER" Gustavo de Miranda Seabra, Ross C. Walker and Adrian E. Roitberg

2005-12-07 SDSC Inverted Speaker, La Jolla CA - "The Implementation of a Fast and Efficient Hybrid QM/MM Potential Method within the AMBER 9.0 Sander Module."

2005-10-28 AMBER Developers Meeting 2005, Salt Lake City UT - "QMMM Support in Amber 9"

2005-09-21 Zymeworks Inc Invited Speaker, Vancouver BC - "Improvements to the Amber Force Field via the use of the Simplex Method for Multiple-Dimensional Parameter Fitting."

2004-11-08 La Jolla Interfaces in Science Joint Group Meeting, La Jolla, CA (McCammon, Brooks & Case) - "Refinements of the Amber Force Field via the use of Multi-Dimensional Parameter Fitting."

2004-10-24 AMBER Developers Meeting 2004, Stony Brook NY - "Improving the Support for QMMM in Amber 9 - What's New."

2003-04-19 Imperial College London, Invited Speaker - "Lights, Computer, Action: Probing Protein Dynamics with QM/MM Techniques and Femtosecond Laser Spectroscopy."

2003-03-13 Theoretical Computing Group Meeting, Kings College London UK - "Probing Protein Dynamics: Simulating Femtosecond Spectroscopy Results"

2002-11-29 Young Modellers Forum 2002, Royal Institution, London UK (Prize Winner) - "Lights, Computer, Action: Probing Protein Dynamics with QM/MM Techniques."

2002-11-07 The Scripps Research Institute, La Jolla CA, Invited Speaker - "Lights, Computer, Action: Probing Protein Dynamics with QM/MM Techniques."

2002-11-02 Accelrys Inc, La Jolla CA, Invited Speaker - "Lights, Computer, Action: Probing Protein Dynamics with QM/MM Techniques."

Benjamin D. Madej, Callum J. Dickson, Age A. Skjevik, Robin M. Betz, Knut Teigen, Ian R. Gould, Ross C. Walker - "Lipid14: The Amber Lipid force field.", 248th American Chemical Society National Meeting, San Francisco, CA, Aug 2014.

Benjamin D. Madej, Callum J. Dickson, Age A. Skjevik, Robin M. Betz, Knut Teigen, Ian R. Gould, Ross C. Walker - "The Amber lipid force field: Lipid14, self assembly and beyond", Gordon Research Conference on Computational Chemistry, Mount Snow, VT, Jul 2014.

Andreas W. Goetz, Ross C. Walker - "GPU accelerated classical and ab initio (adaptive) QM/MM molecular dynamics with Amber", S2I2 Tensor Group Workshop, Laguna Beach, CA., Dec 2013.

Ross C. Walker - "Extreme acceleration of molecular dynamics simulations: Sampling for the 99%", Current Challenges in Computing Conference: Biomedical Research, Napa, CA, Sept 2013.

Ross C. Walker - "Fast and Reliable Ligand Binding Free Energies - Thermodynamic Integration on GPUs", Gordon Research Conference on Computer Aided Drug Design, Mount Snow Resort, Vermont, USA, Jul 2013.

Alessandra Nurisso, Ross C. Walker, Nils Oberhauser, Veronique Martel-Frachet, Ahchene Boumendjel, Pierre-Alain Carrupt - "In silico investigations of a new flavonoid derivative as a potential tubulin inhibitor targeting bladder carcinoma", Gordon Research Conference on Computer Aided Drug Design, Mount Snow Resort, Vermont, USA, Jul 2013.

Keshav Tadimeti, Andreas W. Goetz, Ross C. Walker, - "Carbon Footprint of Molecular Dynamics Simulations", XSEDE 2013 Conference, San Diego, CA. Jul 2013

Aditi Munshi, Ross C. Walker - "Improving the accessibility of two factor authentication for the visually impaired: OCR with a Raspberry pi", XSEDE 2013 Conference, San Diego, CA, Jul 2013.

Romelia Salomon-Ferrer, Ross C. Walker - "Access to Millisecond Timescale Events with Accelerated Molecular Dynamics and GPU Technology", Computational Biology Then and Now, Weizmann Institute of Science, Israel, May 2013.

Ben Madej, Callum J. Dickson, Ian R. Gould and Ross C. Walker - "A modular amber lipid force field for the simulation of complex membranes and membrane bound proteins", 245th American Chemical Society Meeting, New Orleans, LA, Apr 2013.

Ben Madej, Ross C. Walker - "Molecular Dynamics with a GPU Turbocharger: Delving Deeper into Drug Development Science.", NVIDIA Graphics Technology Conference, San Jose, CA, Mar 2013.

Christine Isborn, Andreas W. Goetz, Ross C. Walker, Todd Martinez - "Ab Initio QM/MM Molecular Dynamics with TeraChem and AMBER: Exploring Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein", Gordon Research Conference in Computational Chemistry, Mount Snow, VT., July 2012

Matthew A. Clark, Andreas W. Goetz, Ross C. Walker - "An extensible interface for ab initio QM/MM molecular dynamics simulations with Amber", XSEDE 2012 Conference, Chicago, IL.

Benjamin Madej, Ross C. Walker - "GPU Accelerated Molecular Dynamics Enabling Transformative Drug Development", NVIDIA Graphics Technology Conference, San Jose, CA, May 2012.

Robin R. Betz, Ross C. Walker - "Paramfit: A program for automated forcefield parameter generation using a genetic algorithm.", 243rd American Chemical Society National Meeting, San Diego, CA, Mar 2012

Benjamin D. Madej, Age Skjevik, Knut Teigen, Ross C. Walker - "Lipid 11: A new modular lipid force field for molecular dynamics", 243rd American Chemical Society National Meeting, San Diego, CA, Mar 2012

Callum J Dickson, Lula Rosso, Ross C Walker, Ian R Gould - "Lipid bilayer simulations: Expanding time and space with the General Amber Force Field", 243rd American Chemical Society National Meeting, San Diego, CA, Mar 2012

Ross C. Walker - "Supercomputer in a desktop: Routine microsecond molecular dynamics simulations of proteins on commodity hardware: Extreme GPU acceleration of AMBER", 243rd American Chemical Society National Meeting, San Diego, CA, Mar 2012

Ross C. Walker - "Comprehensive Sustained Innovation in Acceleration of Molecular Dynamics Simulation and Analysis on Graphics Processing Units", NSF Building Communities for Software Infrastructure for Sustained Innovation Workshop, NSF headquarters, Arlington, VA, Oct 2011.

Andreas W. Goetz, Rosa, E. Bulo, Ross C. Walker - "Adaptive Solvent QM/MM MD with AMBER.", Gordon Research Conference on Computational Chemistry, Les Diablerets, Switzerland, Aug 2010.

Parastou Sadatmousavi, Ross C. Walker, "Calculating Activation Pathways of Adenovirus Protease Enzymes using the AMBER Molecular Dynamics Package on TeraGrid Resources", TeraGrid 2010, Pittsburgh, PN, Aug 2010.

Mark J. Williamson, Andreas W. Goetz, Michael K. Garrahan, Eric H. Knoll, Charles L. Brooks III, Ross C. Walker, Michael F. Crowley, "Developing improved MD and QMMM codes for modeling enzymes essential to biomass liquid fuel production", SciDAC 2010, Oak Ridge, TN. Jul 2010.

Parastou Sadatmousavi, Mark J. Williamson, Dong Xu, Mark R. Nimlos, Michael F. Crowley, Michael E. Himmel & Ross C. Walker, "Recent Advances in Understanding the Mechanism of Action of the Catalytic Binding Module of CBH I Cellulase through Advanced MD Simulations", 239th American Chemical Society National Meeting, San Francisco, CA, Mar 2010.

Michael F. Crowley, Mark J. Williamson, Ross C. Walker et al. - "Cellobiohydrolase Processivity: Improved enzymes for bioethanol", SciDAC 2009, San Diego, CA, Jun 2009.

Michael F. Crowley, Mark J. Williamson, Ross C. Walker - "CHAMBER A CHARMM Format Convertor to Enable the use of CHARMM Force Fields in AMBER", 49^th Sanibel Symposium, St. Simon's Island, GA, Feb 2009.

Ross C. Walker, Mark R. Nimlos, Michael F. Crowley, John W. Brady, James F. Matthews, Linghao Zhong, Michael E. Himmel - "Recent advances in understanding the mechanism of action of CBH I cellulase through advanced MD simulations.", 235th American Chemical Society National Meeting, New Orleans, LA, Apr 2008.

Gustavo D.M. Seabra, Ross C. Walker, Adrian E. Roitberg - "Evaluation of different quantum mechanics methods applied to biological molecules: Potential and free energy surfaces of alanine and glycine dipeptides in vacuum and in water.", American Chemical Society National Meeting, Boston, MA, Aug 2007.

Walker, R.C., Crowley, M.F., Case, D.A. - "An Efficient Particle Mesh Ewald Approach for Including Long-Range Electrostatics in QM/MM Molecular Dynamics Simulations", 47th Sanibel Symposium, 2007, St Simons Island, Georgia (PDF)

Walker, R.C., Raman, S., Baker, D. - "High Resolution, High Throughput Protein Structure Prediction using IBM Blue Gene Supercomputers: Predicting CASP Targets in Record Time", Supercomputing 2006, Tampa, FL. (PDF)

Walker, R.C., Mathews, D.H., Case, D.A. - "Calculating low energy reaction pathways in proteins and RNA: A QM/MM implementation of the nudged elastic band (NEB) method", Abst. Papers. Amer. Chem. Soc., 2005, 229: U791-U792 235-COMP Part 1 (PDF)

Walker, R.C., Klug, D.A., Gould, I.R. - "Large and Fast Relaxations Inside a Protein: Calculation and Measurement of Reorganisation Energies in Alcohol Dehydrogenase", MGMS Biomolecular Interactions Conference, Apr 2002, University of Bristol, Bristol UK. (PDF)

Walker, R.C., Klug, D.A., Gould, I.R. - "Successful Prediction of 1eV Stokes Shift from QMMM Application of Linear Response Theory" Royal Society of Chemistry: Biophysical Chemistry Conference, Sept 2001 (PDF)

07/2015 - Workshop: "NSCCS AMBER Molecular Dynamics European Workshop 2015", Imperial College, London, UK.

05/2015-06/2015 - UCSD Chemistry & Biochemistry Lecture Course: Chem 113/213 "Physical Chemistry of Biological Macromolecules"

05/2013-06/2013 - UCSD Physics Lecture Course: Phys 244 "Parallel Computation" - Focus on GPU Programming.

04/2015 - Workshop: "AMBER Molecular Dynamics Workshop 2015", Technion Institute, Haifa, Israel.

12/2014 - NBCR Workshop: "NBCR AMBER Workshop 2014", University of California San Diego, La Jolla, CA, USA.

06/2014 - Workshop: "Molecular Dynamics with the AMBER Software", Institute for Research in Biomedicine and the Barcelona Supercomputer Center, Barcelona, Spain.

04/2014 - UCSD Chemistry & Biochemistry Lecture Course: Chem 113/213 "Physical Chemistry of Biological Macromolecules"

10/2013 - Workshop: "Introduction to modern Molecular Dynamics Simulations using the AMBER Software", Centro Nacional de Processamento de Alto Desempenho em Pernambuco - CENAPAD-PE Recife, Brazil.

05/2013-06/2013 - UCSD Physics Lecture Course: Phys 244 "Parallel Computation" - Focus on GPU Programming.

04/2013-05/2013 - UCSD Chemistry & Biochemistry Lecture Course: Chem 113/213 "Physical Chemistry of Biological Macromolecules"

10/2012 - Workshop: "CECAM Workshop on Molecular Dynamics". EPFL Lausanne, Switzerland

09/2012 - Workshop: "Introduction to Molecular Dynamics using AMBER", Imperial College, London, UK

08/2011 - Workshop: “Molecular Dynamics Summer School”, East China Normal University, Shanghai, China.

04/2011 - 07/2011 - UCSD Chemistry & Biochemistry Lecture Course: Chem 185/285 “Introduction to Computational Chemistry”

05/2011 - Workshop: “Introductory Workshop to Molecular Dynamics Simulation using the AMBER software package.”, Barcelona Supercomputer Center, Barcelona, Spain.

04/2010 – Workshop: "An Introduction to Molecular Dynamics Simulations using AMBER.", Heinrich-Heine-Universität Düsseldorf, Germany.

02/2010 –Workshop: “Introductory and Advanced Molecular Dynamics Simulations using AMBER”, Sultan Qaboos University, Muscat, Oman.

08/2009 - Workshop: "An introduction to Molecular Dynamics Simulations using CHARMM, AMBER and the MMTSB Toolset.", NIH funded Center for Theorectical BioPhysics workshop, La Jolla, CA.

07/2009 - UC Course: "UC Merced Summer 2009 Computational Biology Course", UC Graduate Course, San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA.

04/2009 - Workshop: "Modelling protein-carbohydrate recognition in-silico.", BBSRC & NGS sponsored Workshop, University of Westminster, London, UK.

07/2008 - Workshop: "Advanced workshop on AMBER Molecular Dynamics Simulations." EPSRC National Service for Computational Chemistry Software, Imperial College London, UK.

07/2008 - Workshop: "Introductory workshop on AMBER Molecular Dynamics Simulations." EPSRC National Service for Computational Chemistry Software, Imperial College London.

06/2008 - Workshop: "Advanced workshop on AMBER Molecular Dynamics Simulations." University of Bergen, Norway.

05/2008 - UCSD Physics 244, Parallel Computation - "Introduction to Parallel Processing in Molecular Dynamics", UCSD Graduate course.

01/2008 - "Advanced Simulation Using AMBER", Mitre Corp., McLean, VA, USA.

06/2007 - SDSC Summer Institute "Lies, Damn Lies, Statistics and FLOPS: Optimizing for performance on modern supercomputers." San Diego Supercomputer Center, University of California, San Diego.

05/2007 - "Molecular Dynamics Simulations for Beginners", University of Bergen, Norway.

04/2007 - SDSC Summer student SAC program "Single Processor Optimization", San Diego Supercomputer Center, University of California, San Diego.

06/2006 - SDSC Summer Institute "Single Processor Optimization for the Power 4 Architecture." San Diego Supercomputer Center, University of California, San Diego.

06/2006 - Workshop: "Advanced workshop on AMBER Molecular Dynamics Simulations." Imperial College London, London, UK.

06/2005 - Workshop: "Biomolecular Simulations using Amber, VMD and the MMTSB toolset." Pittsburgh Supercomputer Center, PA, USA.

09/2004 - Workshop: "An introduction to Molecular Dynamics using AMBER.", Imperial College London, London, UK. Invited host.

08/2015 - Computational Chemical Biology, Zing Conference, Cairns, Australia, Chair: Ross C. Walker

07/2014 Novartis Lectureship and mini-symposium, San Diego Supercomputer Center, UC San Diego, Organizer: Ross C. Walker

05/2013 GPU Computing Symposium and Workshop, UCSD CUDA Teaching Center and NVIDIA joint hosted symposium and workshop on GPU computing. San Diego Supercomputer Center. Ross C. Walker [CUDA Teaching Center Director].

03/2009 237^th American Chemical Society National Meeting, Salt Lake City, Utah. "Connecting Computation to Experiment using Combined QM and MM Methods", Ross C. Walker & Brent P. Krueger.

03/2009 237^th American Chemical Society National Meeting, Salt Lake City, Utah. "Advancing Computational Chemistry through High-Performance Computing: From the Workstation to Petascale and Beyond: Michael Dewar Memorial Symposium", Ross C. Walker, Thomas E. Cheatham III. & Shawn Brown.

11/2008 Supercomputing 2008, Austin, TX - Birds of a Feather Session: "Requiring Open Source in Federal Grants.", Ross C. Walker & Laxmikant Kale.