Metadynamics as a tool for mapping the conformational and free-energy space of peptides - The alanine dipeptide case study

Journal of Physical Chemistry B

Volumn 114, Issue 16, 2010, Pages 5632-5642

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

^a CHARLES UNIVERSITY   (Czech Republic)

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

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; FUNCTIONAL ELECTRIC STIMULATION; MOLECULES; PEPTIDES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

ALANINE DIPEPTIDE MOLECULE; ALANINE DIPEPTIDES; CONFORMATIONAL PREFERENCES; CONFORMATIONAL SPACE; CONFORMATIONAL STUDY; ENERGY PROFILE; ENERGY SPACES; EXPLICIT SOLVENTS; EXPLICIT WATER; FORCE FIELDS; FREE ENERGY SURFACE; FREE-ENERGY CALCULATIONS; GASPHASE; METADYNAMICS; NON-COVALENT INTERACTION; PARAMETRIZATIONS; PEPTIDE BACKBONES; PROTEIN STRUCTURES; UMBRELLA SAMPLING; WATER ENVIRONMENTS; WATER MODELS; WATER MOLECULE;

CONFORMATIONS;

EID: 77951585445     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp100950w     Document Type: Article

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