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
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	43
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	43
Editorial Board	42
Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine	39
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	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
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
Editorial Board	34
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	34
Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M = Cs, Rb; X = Br, I) layered Zintl halides	33
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	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
Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery	30
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	30
CNT as a robust delivery vehicle for anti-breast cancer drugs: A combined DFT and in-silico study	29

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
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
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