Examining ligand-protein interactions with binding-energy landscapes

Authors
Rejto, PA Bouzida, D Verkhivker, GM
Citation
Pa. Rejto et al., Examining ligand-protein interactions with binding-energy landscapes, THEOR CH AC, 101(1-3), 1999, pp. 138-142
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
101
Issue
1-3
Year of publication
1999
Pages
138 - 142
Database
ISI
SICI code
1432-881X(199902)101:1-3<138:ELIWBL>2.0.ZU;2-P
Abstract
Binding-energy landscapes are used to investigate the thermodynamics of mol ecular recognition for the pteridine ring, a recognition anchor in binding with dihydrofolate reductase, and two molecules with the same shape but dif ferent heteroatom substitutions. The relative importance of hydrogen bondin g and hydrophobic interactions in this system is analyzed by comparing thes e three different decorations of the pteridine scaffold.