Unravelling the conformational dynamics of the aqueous alanine dipeptide with first-principle molecular dynamics

Journal of Physical Chemistry B

Volumn 113, Issue 30, 2009, Pages 10059-10062

  Gaigeot, M P ^a  

^a UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; ENERGY TRANSFER; HYDROCARBONS; LIQUIDS; MOLECULAR DYNAMICS; PHASE SPACE METHODS; SAMPLING; SOLID STATE PHYSICS;

AB INITIO; ALANINE DIPEPTIDE; AMBIENT TEMPERATURES; CONFORMATIONAL DYNAMICS; DIPEPTIDE; FIRST-PRINCIPLE; FIRST-PRINCIPLE MOLECULAR DYNAMICS; FORCE FIELDS; INTERCONVERSIONS; LIQUID PHASE; LIQUID WATER; METHYL GROUP; MOLECULAR DYNAMICS SIMULATIONS; PEPTIDE BONDS; PHASE SPACES; STATISTICAL SAMPLING;

DYNAMICS;

EID: 67651230424     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903745r     Document Type: Article

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