SEMI-Automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

The development of the CHARMM lipid force field (FF) can be traced back to the early 1990s with its current version denoted CHARMM36 (C36). The parametrization of C36 utilized high-level quantum mechanical data and free energy calculations of model compounds before parameters were manually adjusted...

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Publicado en:J Chem Theory Comput
Main Authors: Yu, Yalun, Krämer, Andreas, Venable, Richard M., Simmonett, Andrew C., MacKerell, Alexander D., Klauda, Jeffery B., Pastor, Richard W., Brooks, Bernard R.
Formato: Artigo
Idioma:Inglês
Publicado: 2021
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC8059446/
https://ncbi.nlm.nih.gov/pubmed/33620214
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01326
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