Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method

Theoretical Chemistry Accounts

Volumn 111, Issue 1, 2004, Pages 36-48

  Nemukhin, Alexander V ^a   Grigorenko, Bella L ^a   Rogov, Alexander V ^a   Topol, Igor A ^b   Burt, Stanley K ^b  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b SAIC FREDERICK INC   (United States)

Author keywords

Quantum mechanical molecular mechanical modeling; Reaction path; Serine protease

Indexed keywords

ALANINE; APROTININ; ARGININE; ASPARTIC ACID; CARBON; CYSTEINE; ENZYME; GLYCINE; HISTIDINE; HYDROGEN; ISOLEUCINE; LYSINE; NITROGEN; OXYGEN; PEPTIDE; PROLINE; PROTEIN; SERINE; SERINE PROTEINASE; THREONINE; TRYPSIN;

ACYLATION; AMINO ACID SEQUENCE; ARTICLE; ATOMIC PARTICLE; CALCULATION; CATALYSIS; CATTLE; CHEMICAL BOND; CHEMICAL INTERACTION; CHEMICAL REACTION; CRYSTAL STRUCTURE; ENERGY; FORCE; GEOMETRY; HYDROGEN BOND; MOLECULAR MECHANICS; MOLECULAR MODEL; PARAMETER; PROTEIN ANALYSIS; PROTEIN MOTIF; PROTEIN STRUCTURE; QUANTUM MECHANICS;

EID: 1642329826     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0556-x     Document Type: Article

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