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Journal of Computational Chemistry|March 17, 2006
A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: mixed basis set and ONIOM methods combined with a complete basis set extrapolationSeongho Moon, David A CaseJournal of Computational Chemistry|December 13, 2007
An improved pairwise decomposable finite-difference Poisson-Boltzmann method for computational protein designChristina L Vizcarra, Naigong Zhang, Shannon A Marshall, et al.Journal of Computational Chemistry|April 6, 2006
On the joint time-frequency characteristics of chemical oscillationsK Darowicki, W FelisiakJournal of Computational Chemistry|April 6, 2006
Rapidly convergent procedure to solve the density profile equation in the classical density functional theoryShiqi ZhouJournal of Computational Chemistry|April 6, 2006
Determination of the DeltapKa between the active site cysteines of thioredoxin and DsbAAlexandra T P Carvalho, P A Fernandes, Maria J RamosJournal of Computational Chemistry|March 17, 2006
Theoretical studies on the role of pi-electron delocalization in determining the conformation of N-benzylideneaniline with three types of LMO basis setsPeng Bao, Zhong-Heng YuJournal of Computational Chemistry|December 7, 2007
A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin modelsMette Alstrup Lie, Birgit SchiøttJournal of Computational Chemistry|January 4, 2008
Calculation of weakly polar interaction energies in polypeptides using density functional and local Møller-Plesset perturbation theoryJózsef Csontos, Nicholas Y Palermo, Richard F Murphy, et al.Journal of Computational Chemistry|January 4, 2008
Assessment of programs for ligand binding affinity predictionRyangguk Kim, Jeffrey SkolnickJournal of Computational Chemistry|December 29, 2007
Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculationsYing Xiong, Hai-Ting Lu, Chang-Guo ZhanPageof 598