Introducing titratable water to all-atom molecular dynamics at constant pH.

Abstract:

:Recent development of titratable coions has paved the way for realizing all-atom molecular dynamics at constant pH. To further improve physical realism, here we describe a technique in which proton titration of the solute is directly coupled to the interconversion between water and hydroxide or hydronium. We test the new method in replica-exchange continuous constant pH molecular dynamics simulations of three proteins, HP36, BBL, and HEWL. The calculated pKa values based on 10-ns sampling per replica have the average absolute and root-mean-square errors of 0.7 and 0.9 pH units, respectively. Introducing titratable water in molecular dynamics offers a means to model proton exchange between solute and solvent, thus opening a door to gaining new insights into the intricate details of biological phenomena involving proton translocation.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Chen W,Wallace JA,Yue Z,Shen JK

doi

10.1016/j.bpj.2013.06.036

subject

Has Abstract

pub_date

2013-08-20 00:00:00

pages

L15-7

issue

4

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(13)00745-5

journal_volume

105

pub_type

信件
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