David Lowell Mobley
Affiliations: | University of California, Irvine, Irvine, CA |
Area:
Physical chemistry, chemical physics, statistical mechanics, biomolecular simulations, free energy calculations, thermodynamics, molecular dynamicsGoogle:
"David Mobley"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Daniel L. Cox | grad student | 2000-2004 | UC Davis | |
| (Models of cooperative dynamics from biomolecules to magnets.) | ||||
| Rajiv Ranjan Prasad Singh | grad student | 2000-2004 | UC Davis (Physics Tree) | |
| Ken A. Dill | post-doc | 2004-2008 | UCSF | |
Children
Sign in to add trainee| Victoria T. Lim | grad student | ||
| Guilherme Duarte Ramos Matos | grad student | 2013-2018 | UC Irvine |
| Caitlin C Bannan | grad student | 2014-2019 | UC Irvine |
| Yunhui Ge | post-doc | 2020- | UC Irvine |
| Lea El-Khoury | post-doc | 2017-2021 |
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Publications
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| Kramer C, Chodera J, Damm-Ganamet KL, et al. (2025) The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks. Journal of Chemical Information and Modeling |
| Wagle S, Merz PT, Ge Y, et al. (2024) Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters. Journal of Chemical Theory and Computation. 20: 11013-11031 |
| Takaba K, Friedman AJ, Cavender CE, et al. (2024) Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical Science. 15: 12861-12878 |
| Wang L, Behara PK, Thompson MW, et al. (2024) The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling. The Journal of Physical Chemistry. B |
| Hahn DF, Gapsys V, de Groot BL, et al. (2024) Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of Chemical Information and Modeling. 64: 5063-5076 |
| Baumann HM, Mobley DL. (2024) Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of Computational Chemistry |
| Amezcua M, Setiadi J, Mobley DL. (2024) The SAMPL9 host-guest blind challenge: an overview of binding free energy predictive accuracy. Physical Chemistry Chemical Physics : Pccp. 26: 9207-9225 |
| Smith LG, Novak B, Osato M, et al. (2024) PopShift: A Thermodynamically Sound Approach to Estimate Binding Free Energies by Accounting for Ligand-Induced Population Shifts from a Ligand-Free Markov State Model. Journal of Chemical Theory and Computation |
| Wang L, Schauperl M, Mobley DL, et al. (2024) A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics. Journal of Chemical Theory and Computation |
| Horton JT, Boothroyd S, Behara PK, et al. (2023) A transferable double exponential potential for condensed phase simulations of small molecules. Digital Discovery. 2: 1178-1187 |