About: On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes (en)
skos:prefLabel	On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes (en)
skos:notation	RIV/61388963:_____/10:00353281!RIV11-GA0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/06/1727), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Kolář, Michal
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	276911
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/10:00353281
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	dispersion energy; SAPT; noncovalent complex (en)
http://linked.open.../riv/klicoveSlovo	noncovalent complex dispersion energy SAPT
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[9CDDC51C81EB]
http://linked.open...i/riv/nazevZdroje	ChemPhysChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Experimental and computational analysis of hydrophobic clusters in thermophilic proteins
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	11
http://linked.open...iv/tvurceVysledku	Kolář, Michal Jurečka, P. Berka, K. Hobza, P.
http://linked.open...ain/vavai/riv/wos	000281061500018
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Modulation of signalling and regulatory pathways in normal and cancer cells
issn	1439-4235
number of pages	10 (xsd:int)
is http://linked.open...avai/riv/vysledek of	On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes

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