Conformational preadjustment in aqueous claisen rearrangement revealed by SITS-QM/MM MD simulations

Journal of Physical Chemistry B

Volumn 119, Issue 17, 2015, Pages 5518-5530

  Zhang, Jun ^a,b   Yang, Yi Isaac ^a   Yang, Lijiang ^a,b   Gao, Yi Qin ^a,b  

^a PEKING UNIVERSITY   (China)

^b PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BIRDS; SOLVATION;

CLAISEN REARRANGEMENT; COHESIVE ENERGY DENSITY; COMPUTATIONAL RESULTS; CONFORMATIONAL DISTRIBUTION; CONFORMATIONAL EQUILIBRIUM; CONFORMATIONAL TRANSITIONS; MOLECULAR SIMULATIONS; THERMODYNAMIC INFORMATION;

SOLVENTS;

SOLVENT; WATER;

CHEMICAL PHENOMENA; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS;

HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS; WATER;

EID: 84928963674     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp511057f     Document Type: Article

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