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pK(a) Calculations with the Polarizable Drude Force Field and Poisson-Boltzmann Solvation Model

Electronic polarization effects have been suggested to play an important role in proton binding to titratable residues in proteins. In this work, we describe a new computational method for pK(a) calculations, using Monte Carlo (MC) simulations to sample protein protonation states with the Drude pola...

詳細記述

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書誌詳細
出版年:J Chem Theory Comput
主要な著者: Aleksandrov, Alexey, Roux, Benoît, MacKerell, Alexander D.
フォーマット: Artigo
言語:Inglês
出版事項: 2020
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC7428141/
https://ncbi.nlm.nih.gov/pubmed/32464053
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00111
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