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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...

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Bibliografske podrobnosti
izdano v:Molecules
Main Authors: König, Gerhard, Pickard, Frank C., Huang, Jing, Thiel, Walter, MacKerell, Alexander D., Brooks, Bernard R., York, Darrin M.
Format: Artigo
Jezik:Inglês
Izdano: MDPI 2018
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC6222909/
https://ncbi.nlm.nih.gov/pubmed/30347691
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules23102695
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