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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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| Pubblicato in: | J Chem Theory Comput |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2011
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| Soggetti: | |
| Accesso online: | 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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