D
David L. Mobley
Researcher at University of California, Irvine
Publications - 199
Citations - 12960
David L. Mobley is an academic researcher from University of California, Irvine. The author has contributed to research in topics: Solvation & Medicine. The author has an hindex of 51, co-authored 177 publications receiving 10569 citations. Previous affiliations of David L. Mobley include University of California & NewYork–Presbyterian Hospital.
Papers
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Journal ArticleDOI
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations
Andrea Rizzi,Travis Jensen,David R. Slochower,Matteo Aldeghi,Vytautas Gapsys,Dimitris Ntekoumes,Stefano Bosisio,Michail Papadourakis,Niel M. Henriksen,Bert L. de Groot,Zoe Cournia,Alex Dickson,Julien Michel,Michael K. Gilson,Michael R. Shirts,David L. Mobley,John D. Chodera +16 more
TL;DR: Surprisingly, the results suggest that specifying force field parameters and partial charges is insufficient to generally ensure reproducibility of binding free energy methodologies, and differences between seemingly converged predictions ranging approximately from 0.3 to 1.0 kcal/mol are observed.
Book ChapterDOI
Drug Design: Free-energy calculations in structure-based drug design
TL;DR: The ultimate goal of structure-based drug design is a simple, robust process that starts with a high-resolution crystal structure of a validated biological macromolecular target and reliably generates an easily synthesized, high-affinity small molecule with desirable pharmacological properties, but such a complete process does not now exist.
Journal ArticleDOI
A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations.
TL;DR: A selection bias effect is characterized which may be important in prospective free energy calculations, and a strategy to improve the accuracy of the free energy predictions is introduced.
Journal ArticleDOI
Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
Michael Schauperl,Paul S. Nerenberg,Hyesu Jang,Lee-Ping Wang,Christopher I. Bayly,David L. Mobley,Michael K. Gilson +6 more
TL;DR: This work argues that RESP2 with δ ≈ 0.6 (60% aqueous, 40% gas-phase charges) is an accurate and robust method of generating partial charges, and that a small set of Lennard-Jones types is a good starting point for a systematic re-optimization of this important non-bonded term.
Journal ArticleDOI
Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations.
TL;DR: A detailed description of the binding of ibuprofen is provided, a wide range of results reported in the literature in the last decades are explained, and the possibility of using simulation methods to predict ligand binding to albumin is demonstrated.