Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Computational protein design, ab initio protein/RNA folding, and protein-ligand screening can be too computationally demanding for explicit treatment of solvent. For these applications, implicit solvent offers a compelling alternative, which we describe here for the polarizable atomic multipole AMOE...

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Bibliografiska uppgifter
I publikationen:J Chem Theory Comput
Huvudupphovsmän: Corrigan, Rae A., Qi, Guowei, Thiel, Andrew C., Lynn, Jack R., Walker, Brandon D., Casavant, Thomas L., Lagardere, Louis, Piquemal, Jean-Philip, Ponder, Jay W., Ren, Pengyu, Schnieders, Michael J.
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2021
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Article
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC8126468/
https://ncbi.nlm.nih.gov/pubmed/33769814
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01286
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