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A novel approach for deriving force field torsion angle parameters accounting for conformation-dependent solvation effects
- 1.0384771 - BFÚ 2013 RIV US eng J - Článek v odborném periodiku
Zgarbová, M. - Luque, F.J. - Šponer, Jiří - Otyepka, M. - Jurečka, P.
A novel approach for deriving force field torsion angle parameters accounting for conformation-dependent solvation effects.
Journal of Chemical Theory and Computation. Roč. 8, č. 9 (2012), s. 3232-3242. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA ČR(CZ) GD203/09/H046; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GAP208/11/1822; GA ČR(CZ) GAP208/12/1878; GA ČR(CZ) GBP305/12/G034
Grant ostatní: GA ČR(CZ) GAP208/10/1742
Program: GA
Výzkumný záměr: CEZ:AV0Z50040702
Klíčová slova: molecular dynamics simulations * guanine quadruplex * DNA ligand binding
Kód oboru RIV: BO - Biofyzika
Impakt faktor: 5.389, rok: 2012
A procedure for deriving force field torsion parameters including certain previously neglected solvation effects is suggested. Our provides parameters that may be used in combination with any of the widely used nonpolarizable discrete solvent models, such as TIPnP or SPC/E, or with continuum solvent models.
Trvalý link: http://hdl.handle.net/11104/0214301
Počet záznamů: 1