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Journal of Computational Chemistry|June 9, 2004
Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulationsAlexander D Mackerell, Michael Feig, Charles L BrooksJournal of Computational Chemistry|June 14, 2005
Towards protein folding with evolutionary techniquesFlorian Koskowski, Bernd HartkeJournal of Computational Chemistry|June 21, 2005
Substituent effects on heats of formation, group interactions, and detonation properties of polyazidocubanesXue-Hai Ju, Xin Wang, Feng-Li BeiJournal of Computational Chemistry|March 9, 2005
Relative contributions of desolvation, inter- and intramolecular interactions to binding affinity in protein kinase systemsPeter A Sims, Chung F Wong, Danka Vuga, et al.Journal of Computational Chemistry|May 10, 2005
All-electron density functional calculation on insulin with quasi-canonical localized orbitalsToru Inaba, Saisei Tahara, Nobutaka Nisikawa, et al.Journal of Computational Chemistry|May 10, 2005
DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in waterYing Xue, Chan Kyung Kim, Yong Guo, et al.Journal of Computational Chemistry|May 10, 2005
Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation studyG Theodoor De Jong, Daan P Geerke, Axel Diefenbach, et al.Journal of Computational Chemistry|May 11, 2005
MDSIMAID: automatic parameter optimization in fast electrostatic algorithmsMichael S Crocker, Scott S Hampton, Thierry Matthey, et al.Journal of Computational Chemistry|October 1, 2004
Comparative analysis of the conformational profile of substance P using simulated annealing and molecular dynamicsFrancesc J Corcho, Josep Canto, Juan J PerezJournal of Computational Chemistry|October 14, 2004
Ribonucleotide activation by enzyme ribonucleotide reductase: understanding the role of the enzymeNuno M F S A Cerqueira, Pedro Alexandrino Fernandes, Leif A Eriksson, et al.Pageof 598