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

0181757 - UFCH-W 20030196 RIV US eng J - Článek v odborném periodiku
Ryjáček, Filip - Kubař, Tomáš - Hobza, Pavel
New Parameterization of the Cornell et al Empirical Force Field Covering Amino Group Nonplanarity in Nucleic Acid Bases.
Journal of Computational Chemistry. Roč. 24, - (2003), s. 1891-1901. ISSN 0192-8651. E-ISSN 1096-987X
Grant CEP: GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: Cornell et al. potential * nonplanar amino group * force field parameterization
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.186, rok: 2003

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.
Trvalý link: http://hdl.handle.net/11104/0078279