OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Graphics & Modelling is 28. 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 2022-05-01 to 2026-05-01.)

Article	Citations
Editorial Board	67
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	65
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	58
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	56
PyProtModel: An easy to use GUI for comparative protein modeling	53
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	45
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	43
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	43
Editorial Board	42
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	39
Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine	39
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	38
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	35
Editorial Board	34
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	34
Targeting HDAC3 dynamics: Allosteric role of Phe200 in inhibitor binding and breast cancer therapy	34
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	34
Designing novel potent oxindole derivatives as VEGFR2 inhibitors for cancer therapy: Computational insights from molecular docking, drug-likeness, DFT, and structural dynamics studies	34
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	33
Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M = Cs, Rb; X = Br, I) layered Zintl halides	33
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study	32
Decomposition of 5-(Dinitromethylene)-4,5-dihydro-1H-1,2,4-triazole at elevated temperatures coupled with high pressures: A molecular dynamics study	32
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	30
Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery	30
Effect of phosphorylation on the structural dynamics, thermal stability of human dopamine transporter: A simulation study using normal modes, molecular dynamics and Markov State Model	29

Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	29
Uniqueness of CETP in transferring neutral lipids: A comparative study on lipid-carrying/binding proteins	29
CNT as a robust delivery vehicle for anti-breast cancer drugs: A combined DFT and in-silico study	29
First-principles study of lead-free Na2TmAgCl6 and Na2TmCuCl6 double halide perovskites for photovoltaic and thermoelectric applications	28
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	28
Machine learning decision tree-based models for predicting the antibacterial activity of Lamiaceae essential oils against Staphylococcus aureus	28
Computational insights into Li cluster–based gas sensors	28
Computational Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics Devices	28