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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...
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| Udgivet i: | J Chem Theory Comput |
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| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2020
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| Fag: | |
| Online adgang: | 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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