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Titolo:
Quantum/classical mechanical comparison of cation-pi interactions between tetramethylammonium and benzene
Autore:
Felder, C; Jiang, HL; Zhu, WL; Chen, KX; Silman, I; Botti, SA; Sussman, JL;
Indirizzi:
Weizmann Inst Sci, Dept Biol Struct, IL-76100 Rehovot, Israel Weizmann Inst Sci Rehovot Israel IL-76100 ruct, IL-76100 Rehovot, Israel Weizmann Inst Sci, Dept Neurobiol, IL-76100 Rehovot, Israel Weizmann Inst Sci Rehovot Israel IL-76100 biol, IL-76100 Rehovot, Israel Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Drug Discovery, Shanghai 200031, Peoples R China Chinese Acad Sci Shanghai Peoples R China 200031 200031, Peoples R China Chinese Acad Sci, Shanghai Inst Mat Med, Design & Design & State Key Lab Drug Res, Shanghai 200031, Peoples R China Chinese Acad Sci Shanghai Peoples R China 200031 200031, Peoples R China Singapore Polytech, Chem Proc & Biotechnol Dept, Singapore 139651, Singapore Singapore Polytech Singapore Singapore 139651 ingapore 139651, Singapore
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 8, volume: 105, anno: 2001,
pagine: 1326 - 1333
SICI:
1089-5639(20010301)105:8<1326:QMCOCI>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS; FORCE-FIELD; HYDROGEN-BONDS; DONOR-ACCEPTOR; ACTIVE-SITE; BINDING; ACETYLCHOLINESTERASE; DENSITY; ION; RECOGNITION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
50
Recensione:
Indirizzi per estratti:
Indirizzo: Sussman, JL Weizmann Inst Sci, Dept Biol Struct, IL-76100 Rehovot, Israel Weizmann Inst Sci Rehovot Israel IL-76100 00 Rehovot, Israel
Citazione:
C. Felder et al., "Quantum/classical mechanical comparison of cation-pi interactions between tetramethylammonium and benzene", J PHYS CH A, 105(8), 2001, pp. 1326-1333

Abstract

To consider whether existing molecular force fields can adequately reproduce cation-pi interactions without adding special interaction terms, theoretical calculations with geometry optimization were performed on three configurations of tetramethylammonium (TMA) interacting via one, two, or three N-methyl groups with a benzene ring, by use of density-functional theory (DFT) methods B3LYP/6-31G* and B3LYP/6-311G**; ab initio method MP2/6-31G*, andmolecular mechanic methods EFF, Tinker's Amber and MM3. Only the first configuration was found to be stable from the DFT and MP2 results, and its geometry was found to be highly flexible. ESP CHELPG charges estimated from the DFT and MP2 calculations were used to modify the atomic charges of the force fields employed in the molecular mechanics calculations to improve agreement with the BSSE-corrected binding energies deduced from the DFT and MP2results. After this modification, the molecular mechanics results were found to be in good agreement with those obtained by DFT and MP2, without a requirement to add any additional terms to the force fields. This was confirmed by comparing the energy profiles of the complex as benzene was moved away from TMA in 0.2 Angstrom intervals, Hence it is possible to use existing force fields to represent cation-pi interactions by a simple adjustment of certain partial atomic charge parameters. In this context, we discuss the high flexibility of the cation-pi interactions in the framework of molecularrecognition in biological systems.

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Documento generato il 03/07/20 alle ore 01:49:49