| Amber 14 DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ... University of California, 2014 | 9309* | 2014 |
| Comparison of multiple Amber force fields and development of improved protein backbone parameters V Hornak, R Abel, A Okur, B Strockbine, A Roitberg, C Simmerling Proteins: Structure, Function, and Bioinformatics 65 (3), 712-725, 2006 | 7657 | 2006 |
| Amber 2023 DA Case, HM Aktulga, K Belfon, IY Ben-Shalom, JT Berryman, SR Brozell, ... University of California, San Francisco, 2023 | 5901 | 2023 |
| MMPBSA.py: An Efficient Program for End-State Free Energy Calculations BR Miller III, TD McGee Jr, JM Swails, N Homeyer, H Gohlke, AE Roitberg Journal of chemical theory and computation 8 (9), 3314-3321, 2012 | 3818 | 2012 |
| AMBER 9 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 45, 2006 | 3475 | 2006 |
| ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost JS Smith, O Isayev, AE Roitberg Chemical science 8 (4), 3192-3203, 2017 | 1881 | 2017 |
| Long-time-step molecular dynamics through hydrogen mass repartitioning CW Hopkins, S Le Grand, RC Walker, AE Roitberg Journal of chemical theory and computation 11 (4), 1864-1874, 2015 | 1147 | 2015 |
| Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz AG Markelz, A Roitberg, EJ Heilweil Chemical Physics Letters 320 (1-2), 42-48, 2000 | 979 | 2000 |
| Less is more: Sampling chemical space with active learning JS Smith, B Nebgen, N Lubbers, O Isayev, AE Roitberg The Journal of chemical physics 148 (24), 2018 | 780 | 2018 |
| QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020 | 759 | 2020 |
| All-atom structure prediction and folding simulations of a stable protein C Simmerling, B Strockbine, AE Roitberg Journal of the American Chemical Society 124 (38), 11258-11259, 2002 | 726 | 2002 |
| Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning JS Smith, BT Nebgen, R Zubatyuk, N Lubbers, C Devereux, K Barros, ... Nature Communications 10, 2903, 2019 | 703 | 2019 |
| AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of chemical information and modeling 63 (20), 6183-6191, 2023 | 594 | 2023 |
| AMBER 10; University of California: San Francisco, 2008 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... Academic Search There is no corresponding record for this reference, 2008 | 508 | 2008 |
| Coherent electron transport through an azobenzene molecule: a light-driven molecular switch C Zhang, MH Du, HP Cheng, XG Zhang, AE Roitberg, JL Krause Phys. Rev. Lett. 92, 158301, 2004 | 465 | 2004 |
| Smaller and faster: The 20-residue Trp-cage protein folds in 4 μs L Qiu, SA Pabit, AE Roitberg, SJ Hagen Journal of the American Chemical Society 124 (44), 12952-12953, 2002 | 437 | 2002 |
| Theoretical study of the isomerization mechanism of azobenzene and disubstituted azobenzene derivatives CR Crecca, AE Roitberg The Journal of Physical Chemistry A 110 (26), 8188-8203, 2006 | 422 | 2006 |
| Current‐voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification V Mujica, M Kemp, A Roitberg, M Ratner The Journal of chemical physics 104 (18), 7296-7305, 1996 | 399 | 1996 |
| GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features TS Lee, DS Cerutti, D Mermelstein, C Lin, S LeGrand, TJ Giese, ... Journal of chemical information and modeling 58 (10), 2043-2050, 2018 | 396 | 2018 |
| AMBER 6, University of California, San Francisco, 1999 DA Case, DA Pearlman, JW Caldwell, TE Cheatham III, WS Ross, ... There is no corresponding record for this reference, 2007 | 389* | 2007 |
Sergei TretiakLos Alamos National Laboratorylanl.gov의 이메일 확인됨
