About: New Parameterization of the Cornell et al Empirical Force Field Covering Amino Group Nonplanarity in Nucleic Acid Bases.

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About: New Parameterization of the Cornell et al Empirical Force Field Covering Amino Group Nonplanarity in Nucleic Acid Bases. Goto Sponge NotDistinct Permalink

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Description	The Cornell et al empirical potential (Cornell et al, J Am Chem Soc 1995, 117, 5197) was modified by the introduction of nonplanarity of the amino group in guanine, adenine and cytosine. Reparameterization was performed for 10 bond parameters of the amino group (three valence angles (C-N-H1, C-N-H2 and H1-N-H2) and the improper dihedral angle at nitrogen, two dihedral angles (X-C-N-H1, Y-C-N-H2), three valence angles (X-C-N, Y-C-N, X-C-Y) and the improper dihedral angle at the adjacent carbon) and was based on correlated ab initio potential energy surfaces. Calculations were performed using the resolution of indentity MP2 (RIMP2) method with SVP (3s2p1d/2s1p), TZVP (5s3p1d/3s1p), TZVPP. The Cornell et al empirical potential (Cornell et al, J Am Chem Soc 1995, 117, 5197) was modified by the introduction of nonplanarity of the amino group in guanine, adenine and cytosine. Reparameterization was performed for 10 bond parameters of the amino group (three valence angles (C-N-H1, C-N-H2 and H1-N-H2) and the improper dihedral angle at nitrogen, two dihedral angles (X-C-N-H1, Y-C-N-H2), three valence angles (X-C-N, Y-C-N, X-C-Y) and the improper dihedral angle at the adjacent carbon) and was based on correlated ab initio potential energy surfaces. Calculations were performed using the resolution of indentity MP2 (RIMP2) method with SVP (3s2p1d/2s1p), TZVP (5s3p1d/3s1p), TZVPP. (en)
Title	New Parameterization of the Cornell et al Empirical Force Field Covering Amino Group Nonplanarity in Nucleic Acid Bases. New Parameterization of the Cornell et al Empirical Force Field Covering Amino Group Nonplanarity in Nucleic Acid Bases. (en)
skos:prefLabel	New Parameterization of the Cornell et al Empirical Force Field Covering Amino Group Nonplanarity in Nucleic Acid Bases. New Parameterization of the Cornell et al Empirical Force Field Covering Amino Group Nonplanarity in Nucleic Acid Bases. (en)
skos:notation	RIV/61388955:_____/03:54030196!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	1891;1901
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	N/A
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Kubař, Tomáš Ryjáček, Filip Hobza, Pavel
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 fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	617887
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030196
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Cornell et al. potential; nonplanar amino group; force field parameterization (en)
http://linked.open.../riv/klicoveSlovo	Cornell et al. potential nonplanar amino group force field parameterization
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[599FC4BAB40A]
http://linked.open...i/riv/nazevZdroje	Journal of Computational Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	24
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Kubař, Tomáš Ryjáček, Filip
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	0192-8651
number of pages	11 (xsd:int)

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