Intra- And intermolecular interaction inducing pyramidalization on both sides of a proline dipeptide during isomerization: An ab initio QM/MM molecular dynamics simulation study in explicit water

Journal of the American Chemical Society

Volumn 131, Issue 12, 2009, Pages 4535-4540

  Yonezawa, Yasushige ^a,b   Nakata, Kazuto ^c   Sakakura, Kota ^c   Takada, Toshikazu ^d   Nakamura, Haruki ^a  

^a OSAKA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c NEC CORPORATION   (Japan)

^d RIKEN   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; CONFORMATIONS; ELECTRON TRANSITIONS; FREE ENERGY; HYDROGEN; ISOMERS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NITROGEN; PROTEIN FOLDING; QUANTUM THEORY; REACTION KINETICS;

AB INITIO; BIOLOGICAL FUNCTIONS; CIS-TRANS ISOMERIZATION; DIPEPTIDE; EXPLICIT WATER; FREE ENERGY LANDSCAPE; GEOMETRICAL CHANGES; HYDROGEN BONDINGS; INTERMOLECULAR INTERACTIONS; INTRAMOLECULAR INTERACTIONS; MOLECULAR DYNAMICS SIMULATIONS; PEPTIDE BONDS; PYRAMIDALIZATION; PYRROLIDINE RINGS; QUANTUM MECHANICS; ROTATIONAL BARRIERS; THEORETICAL STUDY; THEORETICAL VALUES; TRANSITION STATE; UMBRELLA SAMPLING;

ISOMERIZATION;

CARBON; DIPEPTIDE; NITROGEN; PROLINE; WATER; SOLVENT;

ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; CONFORMATION; ELECTRICITY; ENERGY; GEOMETRY; HYBRIDIZATION; HYDROGEN BOND; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; POLARIZATION; PROTEIN FOLDING; PROTEIN FUNCTION; PYRAMIDALIZATION; QUANTUM CHEMISTRY; SAMPLING; SIMULATION; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ISOMERISM; ORGANIC CHEMISTRY; PROCEDURES; THERMODYNAMICS;

CARBON; CHEMISTRY, ORGANIC; COMPUTER SIMULATION; DIPEPTIDES; HYDROGEN BONDING; ISOMERISM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROGEN; PROLINE; PROTEIN FOLDING; SOLVENTS; THERMODYNAMICS; WATER;

EID: 67849133819     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja807814x     Document Type: Article

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