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Journal of Molecular Graphics & Modelling|January 29, 2013
Assessment of new anti-HER2 ligands using combined docking, QM/MM scoring and MD simulationMarawan Ahmed, Maiada M Sadek, Rabah A Serrya, et al.Journal of Molecular Graphics & Modelling|January 23, 2013
Elucidating the catalytic mechanism of β-secretase (BACE1): a quantum mechanics/molecular mechanics (QM/MM) approachArghya Barman, Rajeev PrabhakarJournal of Molecular Graphics & Modelling|January 23, 2013
Toward an understanding of the sequence and structural basis of allosteric proteinsXiaobai Li, Yingyi Chen, Shaoyong Lu, et al.Journal of Molecular Graphics & Modelling|December 26, 2012
Structural model of the Y-Family DNA polymerase V/RecA mutasomeSushil Chandani, Edward L LoechlerJournal of Molecular Graphics & Modelling|March 31, 2012
Molecular dynamics simulations of the coenzyme induced conformational changes of Mycobacterium tuberculosis L-alanine dehydrogenaseBaoping Ling, Min Sun, Siwei Bi, et al.Journal of Molecular Graphics & Modelling|March 8, 2013
Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug designChiduru Watanabe, Kaori Fukuzawa, Yoshio Okiyama, et al.Journal of Molecular Graphics & Modelling|February 12, 2013
Computer modeling on the tautomerization of sulbactam intermediate in SHV-1 β-lactamases: E166A mutant vs. wild typeRui Li, Yeng-Tseng Wang, Cheng-Lung ChenJournal of Molecular Graphics & Modelling|June 4, 2013
N-NO2 bond dissociation energies in acetonitrile: an assessment of contemporary computational methodsXiao-Hong Li, Rui-Zhou Zhang, Xian-Zhou ZhangJournal of Molecular Graphics & Modelling|June 5, 2013
Molecular dynamics simulation of single-walled silicon carbide nanotubes immersed in waterFariba Taghavi, Soheila Javadian, Seyed Majid HashemianzadehJournal of Molecular Graphics & Modelling|June 5, 2013
Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitorsSubha Kalyaanamoorthy, Yi-Ping Phoebe ChenPageof 401