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Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange

A computational tool that offers accurate pK(a) values and atomically detailed knowledge of protonation-coupled conformational dynamics is valuable for elucidating mechanisms of energy transduction processes in biology such as enzyme catalysis, electron transfer, as well as proton and drug transport...

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Bibliografski detalji
Izdano u:J Chem Theory Comput
Glavni autori: Wallace, Jason A., Shen, Jana K.
Format: Artigo
Jezik:Inglês
Izdano: 2011
Teme:
Online pristup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6425487/
https://ncbi.nlm.nih.gov/pubmed/26606635
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200146j
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