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Journal of Molecular Modeling|July 10, 2007
3D-QSAR studies on fluoropyrrolidine amides as dipeptidyl peptidase IV inhibitors by CoMFA and CoMSIAJuan Zeng, Guixia Liu, Yun Tang, et al.Journal of Molecular Modeling|August 24, 2007
The studies on substrate, product and inhibitor binding to a wild-type and neuronopathic form of human acid-beta-glucosidaseIgor Z Zubrzycki, Agnieszka Borcz, Magdalena Wiacek, et al.Journal of Molecular Modeling|June 27, 2008
Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculationsMuharrem Dinçer, Davut Avci, Mehmet Sekerci, et al.Journal of Molecular Modeling|June 27, 2008
Interpretation of the mechanism of acetylcholinesterase inhibition ability by organophosphorus compounds through a new conformational descriptor. an experimental and theoretical studyGuido Mastrantonio, Hans-Georg Mack, Carlos Omar Della VédovaJournal of Molecular Modeling|June 26, 2008
DFT and GA studies on the QSAR of 2-aryl-5-nitro-1H-indole derivatives as NorA efflux pump inhibitorsYujie Dai, Xu Zhang, Xiuli Zhang, et al.Journal of Molecular Modeling|December 2, 2006
Effect of HPr phosphorylation on structure, dynamics, and interactions in the course of transcriptional controlNadine Homeyer, Timm Essigke, Heike Meiselbach, et al.Journal of Molecular Modeling|October 7, 2006
Pt-bridges in various single-strand and double-helix DNA sequences. DFT and MP2 study of the cisplatin coordination with guanine, adenine, and cytosineMatej Pavelka, Jaroslav V BurdaJournal of Molecular Modeling|October 7, 2006
Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexesMariusz Mitoraj, Artur MichalakJournal of Molecular Modeling|March 4, 2005
Prototropic tautomerism of imidazolone in aqueous solution: a density functional approach using the combined discrete/self-consistent reaction field (SCRF) modelsYi Ren, Ming Li, Ning-Bew WongJournal of Molecular Modeling|March 11, 2005
Molecular models of protein targets from Mycobacterium tuberculosisNelson José Freitas da Silveira, Hugo Brandão Uchôa, José Henrique Pereira, et al.Pageof 698