Scalable molecular dynamics with NAMD JC Phillips, R Braun, W Wang, J Gumbart, E Tajkhorshid, E Villa, C Chipot, ... J. Comp. Chem 26, 1781-1802, 2005 | 18844 | 2005 |
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 | 1994 | 2020 |
Control of the selectivity of the aquaporin water channel family by global orientational tuning E Tajkhorshid, P Nollert, MØ Jensen, LJW Miercke, J O'Connell, ... Science 296 (5567), 525-530, 2002 | 1098 | 2002 |
Structural mechanism of plant aquaporin gating S Törnroth-Horsefield, Y Wang, K Hedfalk, U Johanson, M Karlsson, ... Nature 439 (7077), 688-694, 2006 | 995 | 2006 |
Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality S Park, F Khalili-Araghi, E Tajkhorshid, K Schulten The Journal of chemical physics 119 (6), 3559-3566, 2003 | 911 | 2003 |
Rapid parameterization of small molecules using the force field toolkit CG Mayne, J Saam, K Schulten, E Tajkhorshid, JC Gumbart Journal of computational chemistry 34 (32), 2757-2770, 2013 | 543 | 2013 |
Energetics of glycerol conduction through aquaglyceroporin GlpF MØ Jensen, S Park, E Tajkhorshid, K Schulten Proceedings of the National Academy of Sciences 99 (10), 6731-6736, 2002 | 434 | 2002 |
Theory and simulation of water permeation in aquaporin-1 F Zhu, E Tajkhorshid, K Schulten Biophysical journal 86 (1), 50-57, 2004 | 412 | 2004 |
Pressure-induced water transport in membrane channels studied by molecular dynamics F Zhu, E Tajkhorshid, K Schulten Biophysical journal 83 (1), 154-160, 2002 | 386 | 2002 |
Mitochondrial VDAC1: a key gatekeeper as potential therapeutic target AKS Camara, YF Zhou, PC Wen, E Tajkhorshid, WM Kwok Frontiers in physiology 8, 460, 2017 | 305 | 2017 |
Structural basis for iron piracy by pathogenic Neisseria N Noinaj, NC Easley, M Oke, N Mizuno, J Gumbart, E Boura, AN Steere, ... Nature 483 (7387), 53-58, 2012 | 300 | 2012 |
Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation SW Fanning, CG Mayne, V Dharmarajan, KE Carlson, TA Martin, ... elife 5, e12792, 2016 | 290 | 2016 |
Molecular dynamics simulations of membrane channels and transporters F Khalili-Araghi, J Gumbart, PC Wen, M Sotomayor, E Tajkhorshid, ... Current opinion in structural biology 19 (2), 128-137, 2009 | 269 | 2009 |
Collective diffusion model for water permeation through microscopic channels F Zhu, E Tajkhorshid, K Schulten Physical review letters 93 (22), 224501, 2004 | 248 | 2004 |
X-ray structures define human P2X3 receptor gating cycle and antagonist action SE Mansoor, W Lü, W Oosterheert, M Shekhar, E Tajkhorshid, E Gouaux Nature 538 (7623), 66-71, 2016 | 247 | 2016 |
Structure of the alternative complex III in a supercomplex with cytochrome oxidase C Sun, S Benlekbir, P Venkatakrishnan, Y Wang, S Hong, J Hosler, ... Nature 557 (7703), 123-126, 2018 | 245 | 2018 |
Molecular dynamics simulations of proteins in lipid bilayers J Gumbart, Y Wang, A Aksimentiev, E Tajkhorshid, K Schulten Current opinion in structural biology 15 (4), 423-431, 2005 | 245 | 2005 |
Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II M Hoffmann, M Wanko, P Strodel, PH König, T Frauenheim, K Schulten, ... Journal of the American Chemical Society 128 (33), 10808-10818, 2006 | 239 | 2006 |
Subangstrom resolution X-ray structure details aquaporin-water interactions U Kosinska Eriksson, G Fischer, R Friemann, G Enkavi, E Tajkhorshid, ... science 340 (6138), 1346-1349, 2013 | 233 | 2013 |
Classical force field parameters for the heme prosthetic group of cytochrome c F Autenrieth, E Tajkhorshid, J Baudry, Z Luthey‐Schulten Journal of computational chemistry 25 (13), 1613-1622, 2004 | 231 | 2004 |