A combined simulation with ab initio MO and classical vibrational analysis on the specific interactions between thermolysin and dipeptide ligands

Chemical Physics Letters

Volumn 479, Issue 4-6, 2009, Pages 290-295

  Dedachi, Kenichi ^a   Khan, Mahmud Tareq Hassan ^b   Sylte, Ingebrigt ^b   Kurita, Noriyuki ^a  

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MO; AMINO ACID RESIDUES; BINDING AFFINITIES; BINDING FREE ENERGY; COMBINED SIMULATION; DI-PEPTIDES; DIPEPTIDE; ENTROPIC EFFECTS; FRAGMENT MOLECULAR ORBITAL; METALLO-PROTEASE; MOLECULAR SIMULATIONS; SPECIFIC INTERACTION; THERMOLYSIN; VIBRATIONAL ANALYSIS;

AMINES; AMINO ACIDS; ENZYME ACTIVITY; FREE ENERGY; MOLECULAR ORBITALS; ORGANIC ACIDS;

BINDING ENERGY;

EID: 69949110759     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.08.036     Document Type: Article

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