Free energetics and the role of water in the permeation of methyl guanidinium across the bilayer-water interface: Insights from molecular dynamics simulations using charge equilibration potentials

Journal of Physical Chemistry B

Volumn 117, Issue 13, 2013, Pages 3578-3592

  Ou, Shuching ^a   Lucas, Timothy R ^a   Zhong, Yang ^a,c   Bauer, Brad A ^b   Hu, Yuan ^a   Patel, Sandeep ^a  

^a UNIVERSITY OF DELAWARE   (United States)

^b The College of Saint Rose   (United States)

^c GENOMICS INSTITUTE OF THE NOVARTIS RESEARCH FOUNDATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CHLORINE COMPOUNDS; COMPUTER SIMULATION; DEFORMATION; ELECTROLYTES; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULES;

CHARGE EQUILIBRATIONS; HYDRATED CHLORIDES; MEMBRANE PERMEATION; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL OF MEAN FORCE; SOLUTION INTERFACE; SOLVENT CONTRIBUTION; WEIGHTED HISTOGRAM ANALYSIS METHOD;

PERMEATION;

EID: 84875803167     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp400389z     Document Type: Article

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