A line integral reaction path approximation for large systems via nonlinear constrained optimization: Application to alanine dipeptide and the Β hairpin of protein G

Journal of Chemical Physics

Volumn 124, Issue 19, 2006, Pages

  Khavrutskii, Ilja V ^a   Byrd, Richard H ^b   Brooks III, Charles L ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b UCB 450   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE DIPEPTIDE; MOLECULAR REARRANGEMENTS; NEAREST-NEIGHBOR HOPPING APPROXIMATION; REACTION PATH APPROXIMATION;

APPROXIMATION THEORY; CONFORMATIONS; CONSTRAINT THEORY; MOLECULAR ORIENTATION; OPTIMIZATION; PHASE TRANSITIONS; PROTEINS;

LARGE SCALE SYSTEMS;

ALANINE; DIPEPTIDE; G SUBSTRATE; G-SUBSTRATE; NERVE PROTEIN; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; GAS; NONLINEAR SYSTEM; PHASE TRANSITION; PROTEIN CONFORMATION; PROTEIN FOLDING;

ALANINE; DIPEPTIDES; GASES; MODELS, CHEMICAL; MODELS, MOLECULAR; NERVE TISSUE PROTEINS; NONLINEAR DYNAMICS; PHASE TRANSITION; PROTEIN CONFORMATION; PROTEIN FOLDING; WATER;

EID: 34547854108     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2194544     Document Type: Article

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