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Journal of Molecular Graphics & Modelling|September 5, 2025
Evaluation of AlphaFold3 prediction for post-translational modification, oligomeric assembly, and quenchable metal binding of fluorescent proteinsKi Hyun NamJournal of Molecular Graphics & Modelling|April 30, 2020
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) methodDaisuke Takaya, Hideaki Niwa, Junko Mikuni, et al.Journal of Molecular Graphics & Modelling|May 18, 2020
Gamma-butyrolactone drug detection by Al-doped BC3 nanotubes: A density functional theory studyWang Ling-Yan, Liu Ai-Min, Sajad HamrehJournal of Molecular Graphics & Modelling|May 18, 2020
Conformational transition of Acinetobacter baumannii KdsC enzyme and the role of magnesium in binding: An insight from comparative molecular dynamics simulation and its implications in novel antibiotics designTayyaba Gulistan, Sajjad Ahmad, Syed Sikander AzamJournal of Molecular Graphics & Modelling|May 11, 2020
Calculation of higher protonation states and of a new resting state for vanadium chloroperoxidase using QM/MM, with an Atom-in-Molecules analysisGregory A Anderson, Raghu Nath Behera, Ravi GomatamJournal of Molecular Graphics & Modelling|June 11, 2015
Structural and dynamical aspects of Streptococcus gordonii FabH through molecular docking and MD simulationsAmen Shamim, Sumra Wajid Abbasi, Syed Sikander AzamJournal of Molecular Graphics & Modelling|July 20, 2015
Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magnaReenu, VikasJournal of Molecular Graphics & Modelling|June 29, 2015
Predicting activity approach based on new atoms similarity kernel functionAhmed H Abu El-Atta, M I Moussa, Aboul Ella HassanienJournal of Molecular Graphics & Modelling|June 30, 2015
Molecular descriptors calculation as a tool in the analysis of the antileishmanial activity achieved by two series of diselenide derivatives. An insight into its potential action mechanismMaría Font, Ylenia Baquedano, Daniel Plano, et al.Journal of Molecular Graphics & Modelling|June 30, 2015
Designing of potential inhibitors against Staphylococcus aureus sortase A: Combined analogue and structure based approach with in vitro validationK Kranthi Raj, Veeramachaneni Ganesh Kumar, Chalasani Leela Madhuri, et al.Pageof 408