Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide

Journal of Computational Chemistry

Volumn 27, Issue 14, 2006, Pages 1733-1747

  Echenique, Pablo ^a   Calvo, Iván ^a   Alonso, J L ^a  

^a UNIVERSITY OF ZARAGOZA   (Spain)

Author keywords

Ab initio; Alanine dipeptide; Constraints; Fixman; Mass metric tensors

Indexed keywords

CONSTRAINT THEORY; INTERFACIAL ENERGY; OPTIMIZATION; POTENTIAL ENERGY; QUANTUM THEORY; TENSORS;

AB INITIO; ALANINE DIPEPTIDE; FIXMAN; MASS METRIC TENSORS;

POLYPEPTIDES;

ALANINE; DIPEPTIDE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; MONTE CARLO METHOD; PROTEIN CONFORMATION; QUANTUM THEORY;

ALANINE; COMPUTER SIMULATION; DIPEPTIDES; MONTE CARLO METHOD; PROTEIN CONFORMATION; QUANTUM THEORY;

EID: 33749180792     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20467     Document Type: Article

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