Molecular dynamics with the united-residue model of polypeptide chains. I. Lagrange equations of motion and tests of numerical stability in the microcanonical mode

Journal of Physical Chemistry B

Volumn 109, Issue 28, 2005, Pages 13785-13797

  Khalili, Mey ^a   Liwo, Adam ^a,b   Rakowski, Franciszek ^c,d   Grochowski, Paweł ^c   Scheraga, Harold A ^a  

^a Department of Population Medicine and Diagnostic Sciences   (United States)

^b UNIVERSITY OF GDA SK   (Poland)

^c UNIVERSITY OF WARSAW   (Poland)

^d WARSAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY DRIFT; PHYSICS-BASED UNITED-RESIDUE (UNRES) FORCE FIELD; VELOCITY VERLET ALGORITHM; VIRTUAL BOND VECTORS;

ALGORITHMS; CHEMICAL BONDS; DEGREES OF FREEDOM (MECHANICS); EQUATIONS OF MOTION; POLYPEPTIDES; STEREOCHEMISTRY;

MOLECULAR DYNAMICS;

ALANINE; PEPTIDE; PROTEIN;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; KINETICS; METHODOLOGY; MOTION; PHYSICAL CHEMISTRY; PROTEIN DATABASE; STATISTICAL MODEL; THEORETICAL MODEL; THERMODYNAMICS; TIME;

ALANINE; ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; DATABASES, PROTEIN; KINETICS; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOTION; PEPTIDES; PROTEINS; THERMODYNAMICS; TIME FACTORS;

EID: 23144450194     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp058008o     Document Type: Article

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