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Journal of Computational Chemistry|April 29, 2009
Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potentialDian Jiao, Jiajing Zhang, Robert E Duke, et al.Journal of Computational Chemistry|April 29, 2009
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexesSérgio F Sousa, Emanuela S Carvalho, Diana M Ferreira, et al.Journal of Computational Chemistry|May 2, 2009
Theoretical study of the prion protein based on the fragment molecular orbital methodTakeshi Ishikawa, Takakazu Ishikura, Kazuo KuwataJournal of Computational Chemistry|May 2, 2009
A computational study of photochemical isomerization reactions of thiophenesMing-Der SuJournal of Computational Chemistry|May 2, 2009
Paired orbitals for different spins equationsIgor Zilberberg, Sergey RuzankinJournal of Computational Chemistry|May 13, 2009
Ab initio quantum mechanical charge field study of hydrated bicarbonate ion: structural and dynamical propertiesViwat Vchirawongkwin, Andreas B Pribil, Bernd M RodeJournal of Computational Chemistry|February 21, 2009
PACKMOL: a package for building initial configurations for molecular dynamics simulationsL Martínez, R Andrade, E G Birgin, et al.Journal of Computational Chemistry|April 18, 2009
An analytic potential energy function for the amide-amide and amide-water intermolecular hydrogen bonds in peptidesChang-Liang Sun, Xiao-Nan Jiang, Chang-Sheng WangJournal of Computational Chemistry|April 18, 2009
Artificial neural networks-based approach to design ARIs using QSAR for diabetes mellitusJagdish C Patra, Onkar SinghJournal of Computational Chemistry|April 18, 2009
Elongation cutoff technique armed with quantum fast multipole method for linear scalingJacek Korchowiec, Jakub Lewandowski, Marcin Makowski, et al.Pageof 598