| Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021 | 5294 | 2021 |
| Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand binding T Young, R Abel, B Kim, BJ Berne, RA Friesner Proceedings of the National Academy of Sciences 104 (3), 808-813, 2007 | 756 | 2007 |
| Role of the active-site solvent in the thermodynamics of factor Xa ligand binding R Abel, T Young, R Farid, BJ Berne, RA Friesner Journal of the American Chemical Society 130 (9), 2817-2831, 2008 | 717 | 2008 |
| Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit [7] uril CN Nguyen, T Kurtzman Young, MK Gilson The Journal of chemical physics 137 (4), 2012 | 323 | 2012 |
| Src activation by β-adrenoreceptors is a key switch for tumour metastasis GN Armaiz-Pena, JK Allen, A Cruz, RL Stone, AM Nick, YG Lin, LY Han, ... Nature communications 4 (1), 1403, 2013 | 224 | 2013 |
| Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening TK Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S ... PloS one, 2019 | 203 | 2019 |
| Thermodynamics of water in an enzyme active site: grid-based hydration analysis of coagulation factor Xa CN Nguyen, A Cruz, MK Gilson, T Kurtzman Journal of chemical theory and computation 10 (7), 2769-2780, 2014 | 135 | 2014 |
| Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST S Ramsey, C Nguyen, R Salomon‐Ferrer, RC Walker, MK Gilson, ... Journal of computational chemistry 37 (21), 2029-2037, 2016 | 108 | 2016 |
| AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of Chemical Information and Modeling, 2023 | 101 | 2023 |
| Dewetting transitions in protein cavities T Young, L Hua, X Huang, R Abel, R Friesner, BJ Berne Proteins: Structure, Function, and Bioinformatics 78 (8), 1856-1869, 2010 | 86 | 2010 |
| Testing inhomogeneous solvation theory in structure-based ligand discovery TE Balius, M Fischer, RM Stein, TB Adler, CN Nguyen, A Cruz, MK Gilson, ... Proceedings of the National Academy of Sciences 114 (33), E6839-E6846, 2017 | 78 | 2017 |
| Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability B Kim, T Young, E Harder, RA Friesner, BJ Berne The Journal of Physical Chemistry B 109 (34), 16529-16538, 2005 | 65 | 2005 |
| Solvation structure and thermodynamic mapping (SSTMap): an open-source, flexible package for the analysis of water in molecular dynamics trajectories K Haider, A Cruz, S Ramsey, MK Gilson, T Kurtzman Journal of chemical theory and computation 14 (1), 418-425, 2018 | 50 | 2018 |
| Spatial decomposition of translational water–water correlation entropy in binding pockets CN Nguyen, T Kurtzman, MK Gilson Journal of chemical theory and computation 12 (1), 414-429, 2016 | 43 | 2016 |
| Facilitated spin models, mode coupling theory, and ergodic–nonergodic transitions SJ Pitts, T Young, HC Andersen The Journal of Chemical Physics 113 (19), 8671-8679, 2000 | 42 | 2000 |
| Tests of an approximate scaling principle for dynamics of classical fluids T Young, HC Andersen The Journal of Physical Chemistry B 109 (7), 2985-2994, 2005 | 41 | 2005 |
| Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces K Haider, L Wickstrom, S Ramsey, MK Gilson, T Kurtzman The Journal of Physical Chemistry B, 2016 | 40 | 2016 |
| Simulating water exchange to buried binding sites IY Ben-Shalom, C Lin, T Kurtzman, RC Walker, MK Gilson Journal of chemical theory and computation 15 (4), 2684-2691, 2019 | 39 | 2019 |
| Estimation of solvation entropy and enthalpy via analysis of water oxygen–hydrogen correlations C Velez-Vega, DJJ McKay, T Kurtzman, V Aravamuthan, RA Pearlstein, ... Journal of chemical theory and computation 11 (11), 5090-5102, 2015 | 36 | 2015 |
| Structure and thermodynamics of molecular hydration via grid inhomogeneous solvation theory C Nguyen, MK Gilson, T Young arXiv preprint arXiv:1108.4876, 2011 | 31 | 2011 |
Michael K GilsonUniversity of California San DiegoVerified email at health.ucsd.edu
