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Titolo:
Application of multiple topology lambda-dynamics to a host-guest system: beta-cyclodextrin with substituted benzenes
Autore:
Damodaran, KV; Banba, S; Brooks, CL;
Indirizzi:
Scripps Clin & Res Inst, Dept Mol Biol, La Jolla, CA 92037 USA Scripps Clin & Res Inst La Jolla CA USA 92037 iol, La Jolla, CA 92037 USA Mitsui Chem Inc, Mat Sci Lab, Sodegaura, Chiba 2990265, Japan Mitsui Chem Inc Sodegaura Chiba Japan 2990265 gaura, Chiba 2990265, Japan
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 38, volume: 105, anno: 2001,
pagine: 9316 - 9322
SICI:
1520-6106(20010927)105:38<9316:AOMTLT>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
FREE-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; ALPHA-CYCLODEXTRIN; AQUEOUS-MEDIUM; INCLUSION; SURFACES; BINDING; ASSOCIATION; SIMULATION; SOLVATION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
30
Recensione:
Indirizzi per estratti:
Indirizzo: Brooks, CL Scripps Clin & Res Inst, Dept Mol Biol, TPC-6, La Jolla, CA 92037 USA Scripps Clin & Res Inst TPC-6 La Jolla CA USA 92037 A 92037 USA
Citazione:
K.V. Damodaran et al., "Application of multiple topology lambda-dynamics to a host-guest system: beta-cyclodextrin with substituted benzenes", J PHYS CH B, 105(38), 2001, pp. 9316-9322

Abstract

The lambda -dynamics approach to free energy simulations has been applied the host-guest system of beta -cyclodextrin interacting with a series of monosubstituted benzenes. Each ligand was explicitly represented, and restraining potentials [Banba, S.; Brooks, C. L., III, J. Chem. Phys. 2000, 113, 3423] were used to restrain the unselected ligands in nearly binding conformations. Using biasing potentials to enhance convergence, excellent correlation between the free energies derived from A-dynamics and free energy perturbation results is obtained. Effects of the strength of the restraining potentials and bias potentials on the sampling of the conformational space have been examined. Ligands with smaller substituents explored alternate binding orientations in the presence of weak and moderate restraining potentials.

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Documento generato il 10/12/19 alle ore 01:34:51