A chirality-based metrics for free-energy calculations in biomolecular systems

Journal of Computational Chemistry

Volumn 32, Issue 12, 2011, Pages 2627-2637

  Pietropaolo, Adriana ^a,b,c   Branduardi, Davide ^d   Bonomi, Massimiliano ^b   Parrinello, Michele ^b  

^a UNIVERSITY OF CATANIA   (Italy)

^b ETH ZURICH   (Switzerland)

^c UNIVERSITY MAGNA GRAECIA OF CATANZARO   (Italy)

^d ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

Author keywords

chirality; collective variable; free energy; metadynamics; protein

Indexed keywords

BINDING PROTEINS; BIOMOLECULAR SYSTEM; C-TERMINAL DOMAINS; COLLECTIVE VARIABLES; DESCRIPTORS; FOLDING MECHANISM; FREE-ENERGY CALCULATIONS; FREE-ENERGY LANDSCAPE; METADYNAMICS; SECONDARY STRUCTURE OF PROTEINS;

ENANTIOMERS; FREE ENERGY; PROTEINS; STEREOCHEMISTRY;

CHIRALITY;

PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; OPTICAL ROTATION; PROTEIN FOLDING; PROTEIN SECONDARY STRUCTURE; STEREOISOMERISM; THERMODYNAMICS;

MODELS, MOLECULAR; OPTICAL ROTATION; PROTEIN FOLDING; PROTEIN STRUCTURE, SECONDARY; PROTEINS; STEREOISOMERISM; THERMODYNAMICS;

EID: 79959770147     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21842     Document Type: Article

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