Načítá se...
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...
Uloženo v:
| Vydáno v: | J Chem Theory Comput |
|---|---|
| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2020
|
| Témata: | |
| On-line přístup: | 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 |
| Tagy: |
Přidat tag
Žádné tagy, Buďte první, kdo otaguje tento záznam!
|