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.
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Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules
TL;DR: The present study illustrates that implicit solvent modeling can be improved by eliminating the approximation that solutes are rigid, by incorporating effects of conformational entropy changes upon solvation using alchemical free energy methods.
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Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry.
TL;DR: This Review summarizes the state-of-the-art of the two fields, and highlights where there is latent chemical space for collaborative exploration by the two groups.
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Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
TL;DR: The results of this test reveal that the force field parameters for some groups of molecules (such as hydroxyl-rich compounds) still need to be improved, but for most compounds, accuracy was consistent with that seen in the previous tests.
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Best Practices for Foundations in Molecular Simulations [Article v1.0].
Efrem Braun,Justin B. Gilmer,Heather B. Mayes,David L. Mobley,Jacob I. Monroe,Samarjeet Prasad,Daniel M. Zuckerman +6 more
TL;DR: This document provides a starting point for approaching molecular simulations, guiding beginning practitioners to what issues they need to know about before and while starting their first simulations, and why those issues are so critical.
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Charge asymmetries in hydration of polar solutes.
TL;DR: It is found that, like ions, polar solutes are solvated differently in water depending on the sign of the partial charges, which leads to different hydration free energies of positive versus negative ions of the same size.