A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Maintaining a proper balance between specific intermolecular interactions and non-specific solvent interactions is of critical importance in molecular simulations, especially when predicting binding affinities or reaction rates in the condensed phase. The most rigorous metric for characterizing solv...

Full description

Bibliographic Details
Main Authors: Gerhard König, Frank C. Pickard, Jing Huang, Walter Thiel, Alexander D. MacKerell, Bernard R. Brooks, Darrin M. York
Format: Article
Language:English
Published: MDPI AG 2018-10-01
Series:Molecules
Subjects:
hydration free energy
QM/MM
polarization
Online Access:http://www.mdpi.com/1420-3049/23/10/2695

Internet

http://www.mdpi.com/1420-3049/23/10/2695

Similar Items