Degree of pyramidality governs the height and peak position of the free-energy-barrier for the cis-trans isomerization of N-Methylacetamide

Chemical Physics Letters

Volumn 503, Issue 1-3, 2011, Pages 139-144

  Yonezawa, Yasushige ^a   Standley, Daron M ^b   Nakamura, Haruki ^b  

^a OSAKA UNIVERSITY   (Japan)

^b OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CIS-TRANS; CIS-TRANS ISOMERIZATION; EXPLICIT WATER; HYBRID QM/MM; HYDRATION STRUCTURE; MOLECULAR DYNAMICS SIMULATIONS; N-METHYLACETAMIDE; PEAK POSITION; THEORETICAL VALUES; UMBRELLA SAMPLING;

CONFORMATIONS; DIHEDRAL ANGLE; ENERGY BARRIERS; FREE ENERGY; HYDRATION; ISOMERS; MOLECULAR DYNAMICS;

ISOMERIZATION;

EID: 79751536437     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.01.015     Document Type: Article

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