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On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes
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SYSNO ASEP 0353281 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes Author(s) Kolář, Michal (UOCHB-X) RID, ORCID
Berka, K. (CZ)
Jurečka, P. (CZ)
Hobza, P. (CZ)Number of authors 4 Source Title ChemPhysChem. - : Wiley - ISSN 1439-4235
Roč. 11, č. 11 (2010), s. 2399-2408Number of pages 10 s. Language eng - English Country DE - Germany Keywords dispersion energy ; SAPT ; noncovalent complex Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA203/06/1727 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000281061500018 DOI 10.1002/cphc.201000109 Annotation The reliability of the AMBER force field is tested by comparing the total interaction energy and dispersion energy with the reference data obtained at the density functional theory–symmetry adapted perturbation treatment / aug-cc-pVDZ level. The comparison is made for 194 different geometries of noncovalent complexes, at the equilibrium distances as well as at longer distances. The total interaction energies agree very well with the reference data and only the strength of H-bonded complexes is slightly underestimated. In the case of dispersion energy, the overall agreement is even better, with the exception of the stacked aromatic systems, where the empirical dispersion energy is overestimated. The use of AMBER interaction energy and AMBER dispersion energy for different types of noncovalent complexes at equilibrium as well as at longer distances is thus justified, except for a few cases, such as the water molecule, where the dispersion energy is highly inaccurate. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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