The gramicidin channel ion permeation free-energy profile: Direct and indirect effects of CHARMM force field improvements

Interdisciplinary Sciences – Computational Life Sciences

Volumn 1, Issue 2, 2009, Pages 113-127

  Mustafa, Morad ^a   Busath, David D ^b  

^a Brigham Young University   (United States)

^b BRIGHAM YOUNG UNIVERSITY   (United States)

Author keywords

binding site; CMAP; independent transport coordinate; ion channel; NPAT; potential of mean force; relative transport coordinate; torsion angles

Indexed keywords

AMINO ACID; CATION; GRAMICIDIN; ION; SODIUM; TRYPTOPHAN;

ALGORITHM; ARTICLE; BIOPHYSICS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; MECHANICAL STRESS; METHODOLOGY; STATISTICAL MODEL;

ALGORITHMS; AMINO ACIDS; BIOPHYSICS; CATIONS; COMPUTER SIMULATION; GRAMICIDIN; IONS; MODELS, MOLECULAR; MODELS, STATISTICAL; MOLECULAR CONFORMATION; SODIUM; SOFTWARE; STRESS, MECHANICAL; TRYPTOPHAN;

EID: 68249098815     PISSN: 19132751     EISSN: 18671462     Source Type: Journal    
DOI: 10.1007/s12539-009-0025-3     Document Type: Article

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