Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

[Image: see text] Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polar...

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Udgivet i:J Chem Theory Comput
Main Authors: Cole, Daniel J., Vilseck, Jonah Z., Tirado-Rives, Julian, Payne, Mike C., Jorgensen, William L.
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2016
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4864407/
https://ncbi.nlm.nih.gov/pubmed/27057643
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00027
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