Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: Relative free energy of binding of trypsin to benzamidine and benzylamine

Proteins: Structure, Function and Genetics

Volumn 37, Issue 4, 1999, Pages 641-653

  Ota, Nobuyuki ^a,c   Stroupe, Christopher ^a   Ferreira Da Silva, J M S ^b   Shah, Sapan A ^a   Mares Guia, Marcos ^b   Brunger, Axel T ^a  

^a YALE UNIVERSITY   (United States)

^b FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

^c HOWARD HUGHES MEDICAL INSTITUTE   (United States)

Author keywords

Binding constants; Free energy calculation; Non Boltzmann sampling; X ray crystallography

Indexed keywords

BENZAMIDINE; BENZYLAMINE; TRYPSIN;

ARTICLE; BINDING AFFINITY; CALCULATION; CRYSTAL STRUCTURE; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN CONFORMATION; PROTEIN STRUCTURE; SIMULATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

EID: 0032730993     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0134(19991201)37:4<641::AID-PROT14>3.0.CO;2-W     Document Type: Article

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