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Titolo: A NEW METHOD FOR PREDICTING BINDING FREEENERGY BETWEEN RECEPTOR AND LIGAND
Autore: TAKAMATSU Y; ITAI A;
 Indirizzi:
 INST MED MOL DESIGN,BUNKYO KU,5245 HONGO TOKYO 113 JAPAN UNIV TOKYO,FAC PHARMACEUT SCI TOKYO 113 JAPAN
 Titolo Testata:
 Proteins
fascicolo: 1,
volume: 33,
anno: 1998,
pagine: 62  73
 SICI:
 08873585(1998)33:1<62:ANMFPB>2.0.ZU;2U
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 ESCHERICHIACOLI; DIHYDROFOLATEREDUCTASE; LARABINOSE; 3DIMENSIONAL STRUCTURE; COMPUTATIONAL METHOD; MOLECULAR MECHANICS; AQUEOUSSOLUTION; NUCLEICACIDS; SUGARBINDING; FORCEFIELD;
 Keywords:
 DRUG DESIGN; RECEPTORLIGAND INTERACTION; COMPUTER SIMULATION; SOLVATION ENERGY; DESOLVATION ENERGY;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Science Citation Index Expanded
 Science Citation Index Expanded
 Citazioni:
 47
 Recensione:
 Indirizzi per estratti:



 Citazione:
 Y. Takamatsu e A. Itai, "A NEW METHOD FOR PREDICTING BINDING FREEENERGY BETWEEN RECEPTOR AND LIGAND", Proteins, 33(1), 1998, pp. 6273
Abstract
A practical method to estimate binding free energy, Delta G(bind), Ofa given ligand structure to the target receptor has been developed. The method assumes that Delta G(bind) is given by the summation of intermolecular interaction energy, Delta G(inter) and partial desolvation energy, Delta G(desolv). Delta G(desolv) is calculated from the buriedsurface area in the complex between the ligand and receptor, based onsolvation energy, Delta G(solv), formulated by an equation which can be calibrated with observed values. Then, the method was applied to arabinosebinding protein (ABP) and dihydrofolate reductase (DHFR), after recalibrating the weights for dG(inter) and each term of Delta G(desolv) using observed Delta G(bind) data for 29 known ligands to avidin (AV). The usefulness of our method was confirmed by the fact that correlation coefficients between the calculated and observed Delta G(bind')S in AV, ABP and DHFR were 0.92, 0.77, and 0.88, whereas the corresponding values obtained by simple force field calculation were 0.79, 0.30, and 0.79, respectively. Further investigations to improve the method and validate the parameters are in progress. (C) 1998 WileyLiss, Inc.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/04/20 alle ore 00:11:56