Open AccessEnhancing protonation sampling via a pHRE replica exchange scheme
Author(s) -
Diogo Vila-Viçosa,
Pedro B. P. S. Reis,
Chris Oostenbrink,
Miguel Machuqueiro
Publication year - 2017
Language(s) - Uncategorized
Resource type - Conference proceedings
DOI - 10.3390/mol2net-03-05081
Subject(s) - protonation , biomolecule , titration , chemistry , membrane , replica , molecule , computational chemistry , molecular dynamics , chemical physics , biological system , organic chemistry , ion , art , biochemistry , visual arts , biology