| Scalable molecular dynamics with NAMD JC Phillips, R Braun, W Wang, J Gumbart, E Tajkhorshid, E Villa, C Chipot, ... Journal of computational chemistry 26 (16), 1781-1802, 2005 | 20130 | 2005 |
| GPU computing JD Owens, M Houston, D Luebke, S Green, JE Stone, JC Phillips Proceedings of the IEEE 96 (5), 879-899, 2008 | 3225 | 2008 |
| Scalable molecular dynamics on CPU and GPU architectures with NAMD JC Phillips, DJ Hardy, JDC Maia, JE Stone, JV Ribeiro, RC Bernardi, ... The Journal of chemical physics 153 (4), 2020 | 3154 | 2020 |
| NAMD2: greater scalability for parallel molecular dynamics L Kalé, R Skeel, M Bhandarkar, R Brunner, A Gursoy, N Krawetz, ... Journal of Computational Physics 151 (1), 283-312, 1999 | 3094 | 1999 |
| Accelerating molecular modeling applications with graphics processors JE Stone, JC Phillips, L Freddolino, DJ Hardy, LG Trabuco, K Schulten Journal of computational chemistry 28 (16), 2618-2640, 2007 | 957 | 2007 |
| NAMD: Biomolecular simulation on thousands of processors JC Phillips, G Zheng, S Kumar, LV Kalé SC'02: Proceedings of the 2002 ACM/IEEE Conference on Supercomputing, 36-36, 2002 | 379 | 2002 |
| GPU clusters for high-performance computing VV Kindratenko, JJ Enos, G Shi, MT Showerman, GW Arnold, JE Stone, ... 2009 IEEE International Conference on Cluster Computing and Workshops, 1-8, 2009 | 336 | 2009 |
| High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD W Jiang, DJ Hardy, JC Phillips, AD MacKerell Jr, K Schulten, B Roux The journal of physical chemistry letters 2 (2), 87-92, 2011 | 318 | 2011 |
| Adapting a message-driven parallel application to GPU-accelerated clusters JC Phillips, JE Stone, K Schulten SC'08: Proceedings of the 2008 ACM/IEEE Conference on Supercomputing, 1-9, 2008 | 252 | 2008 |
| QwikMD—integrative molecular dynamics toolkit for novices and experts JV Ribeiro, RC Bernardi, T Rudack, JE Stone, JC Phillips, PL Freddolino, ... Scientific reports 6 (1), 26536, 2016 | 247 | 2016 |
| NAMD goes quantum: an integrative suite for hybrid simulations MCR Melo, RC Bernardi, T Rudack, M Scheurer, C Riplinger, JC Phillips, ... Nature methods 15 (5), 351-354, 2018 | 245 | 2018 |
| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 217 | 2021 |
| Constant-pH molecular dynamics simulations for large biomolecular systems BK Radak, C Chipot, D Suh, S Jo, W Jiang, JC Phillips, K Schulten, ... Journal of chemical theory and computation 13 (12), 5933-5944, 2017 | 208 | 2017 |
| Predicting the structure of apolipoprotein AI in reconstituted high-density lipoprotein disks JC Phillips, W Wriggers, Z Li, A Jonas, K Schulten Biophysical journal 73 (5), 2337-2346, 1997 | 201 | 1997 |
| Atoms to phenotypes: molecular design principles of cellular energy metabolism A Singharoy, C Maffeo, KH Delgado-Magnero, DJK Swainsbury, M Sener, ... Cell 179 (5), 1098-1111. e23, 2019 | 188 | 2019 |
| Molecular dynamics simulations of discoidal bilayers assembled from truncated human lipoproteins AY Shih, IG Denisov, JC Phillips, SG Sligar, K Schulten Biophysical journal 88 (1), 548-556, 2005 | 176 | 2005 |
| Parallel generalized Born implicit solvent calculations with NAMD DE Tanner, KY Chan, JC Phillips, K Schulten Journal of chemical theory and computation 7 (11), 3635-3642, 2011 | 171 | 2011 |
| Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD W Jiang, JC Phillips, L Huang, M Fajer, Y Meng, JC Gumbart, Y Luo, ... Computer physics communications 185 (3), 908-916, 2014 | 154 | 2014 |
| Scalable molecular dynamics with NAMD on the IBM Blue Gene/L system S Kumar, C Huang, G Zheng, E Bohm, A Bhatele, JC Phillips, H Yu, ... IBM Journal of Research and Development 52 (1.2), 177-188, 2008 | 137 | 2008 |
| Kale L and Schulten K JC Phillips, R Braun, W Wang, J Gumbart, E Tajkhorshid, E Villa, C Chipot, ... J. Comput. Chem. 2005, 26, 2005 | 136 | 2005 |
Klaus SchultenProfessor of Physics, University of Illinois at Urbana-ChampaignVerified email at ks.uiuc.edu
