OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Graphics & Modelling is 26. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-03-01 to 2025-03-01.)

Article	Citations
Editorial Board	58
A molecular model to study FosA enzyme inhibition	57
Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer trea	55
Separation of the Chlorofluorocarbon (CFC) CCl2F2 from N2 in NaY Zeolite, in MIL-127(Fe) and in the two Carbon Nanotubes CNT (9,9) and CNT (11,11)	53
Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactions	50
Dual modification to stabilize Non-IPR C72 fullerene: A new theoretical strategy	47
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	46
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin	45
Comparative analysis of an anthraquinone and chalcone derivatives-based virtual combinatorial library. A cheminformatics “proof-of-concept” study	43
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	41
Exploring the interactions of antihistamine with retinoic acid receptor beta (RARB) by molecular dynamics simulations and genome-wide meta-analysis	40
Effect of CNT over structural properties of SAPO-34 in MTO process: Experimental and molecular simulation studies	39
Drug–drug interaction prediction based on local substructure features and their complements	36
Divalent ions as mediators of carbonylation in cardiac myosin binding protein C	35
Identification of novel compounds against Acinetobacter baumannii 3-oxoacyl-[acyl-carrier-protein] synthase I (FabB) via comprehensive structure-based computational approaches	35
Wolbachia Ferrochelatase as a potential drug target against filarial infections	34
Editorial Board	32
The investigation of ion association characteristics in lanthanum sulfate solution by the density functional theory and molecular dynamics simulations	31
Chemo-structural diversity of anti-obesity compound database	31
Single-and double transition metal atoms anchored C2N as a high-activity catalyst for CO oxidation: A first-principles study	31
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives	30
Theoretical insight into the regioselective formation of pyrazolo[1,4]-oxazepine and -oxazines	30
Theoretical models of staurosporine and analogs uncover detailed structural information in biological solution	28
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways	27
Water molecule-mediated selective inhibition of bacterial zinc metalloproteinases by non-hydroxamate compounds: Ab initio molecular simulations	27

Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes	26
Effect of the R126C mutation on the structure and function of the glucose transporter GLUT1: A molecular dynamics simulation study	26