| Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008 | 9810* | 2008 |
| Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021 | 5780 | 2021 |
| Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models PA Kollman, I Massova, C Reyes, B Kuhn, S Huo, L Chong, M Lee, T Lee, ... Accounts of chemical research 33 (12), 889-897, 2000 | 5221 | 2000 |
| A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations Y Duan, C Wu, S Chowdhury, MC Lee, G Xiong, W Zhang, R Yang, ... Journal of computational chemistry 24 (16), 1999-2012, 2003 | 5038 | 2003 |
| Custom Search 2 DM York, TS Lee, GM Giambasu, A Moser, K Nam, C Silva-Lopez, ... ACS Symposium Series 712, 275-287, 1998 | 1191* | 1998 |
| A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules W Yang, TS Lee Journal of Chemical Physics 103 (13), 5674-5678, 1995 | 648 | 1995 |
| A pseudobond approach to combining quantum mechanical and molecular mechanical methods Y Zhang, TS Lee, W Yang The Journal of chemical physics 110 (1), 46-54, 1999 | 612 | 1999 |
| AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of chemical information and modeling 63 (20), 6183-6191, 2023 | 535 | 2023 |
| 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 | 395 | 2018 |
| A fast and high-quality charge model for the next generation general AMBER force field X He, VH Man, W Yang, TS Lee, J Wang The Journal of Chemical Physics 153 (11), 2020 | 394 | 2020 |
| Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery TS Lee, BK Allen, TJ Giese, Z Guo, P Li, C Lin, TD McGee Jr, ... Journal of Chemical Information and Modeling 60 (11), 5595-5623, 2020 | 275 | 2020 |
| The FF14SB force field DA Case, V Babin, JT Berryman, RM Betz, Q Cai, DS Cerutti, ... Amber 14, 29-31, 2014 | 254 | 2014 |
| AMBER 14; University of California: San Francisco, 2014 DA Case, V Babin, JT Berryman, RM Betz, Q Cai, DS Cerutti, ... There is no corresponding record for this reference, 1-826, 2014 | 248 | 2014 |
| Linear‐scaling semiempirical quantum calculations for macromolecules TS Lee, DM York, W Yang The Journal of Chemical Physics 105 (7), 2744-2750, 1996 | 222 | 1996 |
| Using AMBER18 for relative free energy calculations LF Song, TS Lee, C Zhu, DM York, KM Merz Jr Journal of chemical information and modeling 59 (7), 3128-3135, 2019 | 191 | 2019 |
| Solvent structure and hammerhead ribozyme catalysis M Martick, TS Lee, DM York, WG Scott Chemistry & biology 15 (4), 332-342, 2008 | 146 | 2008 |
| AMBER 2018; 2018 DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ... University of California, San Francisco, 2018 | 130 | 2018 |
| AmberTools 16 DA Case, RM Betz, W Botello-Smith, DS Cerutti, TE Cheatham III, ... University of California, San Francisco, 2016 | 126 | 2016 |
| Toward fast and accurate binding affinity prediction with pmemdGTI: An efficient implementation of GPU-accelerated thermodynamic integration TS Lee, Y Hu, B Sherborne, Z Guo, DM York Journal of chemical theory and computation 13 (7), 3077-3084, 2017 | 124 | 2017 |
| Fast, accurate, and reliable protocols for routine calculations of protein–ligand binding affinities in drug design projects using AMBER GPU-TI with ff14SB/GAFF X He, S Liu, TS Lee, B Ji, VH Man, DM York, J Wang ACS omega 5 (9), 4611-4619, 2020 | 117 | 2020 |
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityVerified email at duke.edu
