Gyration- and inertia-tensor-based collective coordinates for metadynamics. Application on the conformational behavior of polyalanine peptides and Trp-cage folding

Journal of Physical Chemistry A

Volumn 115, Issue 41, 2011, Pages 11455-11465

  Vymětal, Jiří ^a,b   Vondrášek, Jiří ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b CHARLES UNIVERSITY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

ASPHERICITY; BIOLOGICALLY RELEVANT MOLECULES; CONFORMATIONAL BEHAVIOR; CONFORMATIONAL SPACE; ENERGY MINIMA; HYPERSURFACE; METADYNAMICS; PEPTOIDS; POLYALANINE PEPTIDES; PRINCIPAL AXES; SIMULATION METHODS;

PEPTIDES; TENSORS; TOOLS;

CONFORMATIONS;

PEPTIDE; POLYALANINE; TRP CAGE PEPTIDE; TRP-CAGE PEPTIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; PROTEIN FOLDING;

MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PROTEIN CONFORMATION; PROTEIN FOLDING;

EID: 80054707202     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2065612     Document Type: Article

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