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Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

Many molecular simulation methods use force fields to help model and simulate molecules and their behavior in various environments. Force fields are sets of functions and parameters used to calculate the potential energy of a chemical system as a function of the atomic coordinates. Despite the wides...

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Bibliografiske detaljer
Udgivet i:J Comput Aided Mol Des
Main Authors: Ehrman, Jordan N., Lim, Victoria T., Bannan, Caitlin C., Thi, Nam, Kyu, Daisy Y., Mobley, David L.
Format: Artigo
Sprog:Inglês
Udgivet: 2021
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8162916/
https://ncbi.nlm.nih.gov/pubmed/33506360
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00367-1
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