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Journal of Molecular Graphics & Modelling|May 22, 2019
First-principles study of structures, electronic and elastic properties of LaNi5-xFex(x: 0.25-1.25)Jiashun Yan, Xiaofeng Zhao, Chuanyu Zhang, et al.Journal of Molecular Graphics & Modelling|May 6, 2019
Cryo-EM density map fitting driven in-silico structure of human soluble guanylate cyclase (hsGC) reveals functional aspects of inter-domain cross talk upon NO bindingRana Rehan Khalid, Arooma Maryam, Vasiliki E Fadouloglou, et al.Journal of Molecular Graphics & Modelling|May 15, 2019
Structure-based screening and validation of potential dengue virus inhibitors through classical and QM/MM affinity estimationMarawan Ahmed, Anil Kumar, Tom C Hobman, et al.Journal of Molecular Graphics & Modelling|October 9, 2018
Pharmacoinformatics analysis of merbarone binding site in human topoisomerase IIαNeha Tripathi, Sankar K Guchhait, Prasad V BharatamJournal of Molecular Graphics & Modelling|March 17, 2022
Molecular dynamics simulations of adsorption behavior of DDAH, NaOL and mixed DDAH/NaOL surfactants on muscovite (001) surface in aqueous solutionYuli Di, Ao Jiang, Haiyan Huang, et al.Journal of Molecular Graphics & Modelling|March 24, 2022
On the need to introduce environmental characteristics in ab initio protein structure prediction using a coarse-grained UNRES force fieldIrena Roterman, Adam Sieradzan, Katarzyna Stapor, et al.Journal of Molecular Graphics & Modelling|April 2, 2022
Structural insights into the catalytic mechanism of granzyme B upon substrate and inhibitor bindingNeha Tripathi, Richard Danger, Mélanie Chesneau, et al.Journal of Molecular Graphics & Modelling|March 26, 2022
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)Rajat Kumar Jha, Rameez Jabeer Khan, Ekampreet Singh, et al.Journal of Molecular Graphics & Modelling|October 16, 1999
Amino acid similarity matrix for homology modeling derived from structural alignment and optimized by the Monte Carlo methodK Ogata, M Ohya, H UmeyamaJournal of Molecular Graphics & Modelling|October 6, 2000
SymROP: ROP protein with identical helices redesigned by all-atom contact analysis and molecular dynamicsD Grell, J S Richardson, D C Richardson, et al.Pageof 401