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 2021-11-01 to 2025-11-01.)

Article	Citations
Editorial Board	64
Editorial Board	59
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study	54
Computational insights into Li cluster–based gas sensors	52
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	49
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	49
Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine	48
Designing novel potent oxindole derivatives as VEGFR2 inhibitors for cancer therapy: Computational insights from molecular docking, drug-likeness, DFT, and structural dynamics studies	43
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	38
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	37
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	36
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	35
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	34
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	34
PyProtModel: An easy to use GUI for comparative protein modeling	33
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	33
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	32
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	32
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	32
Conformational insights into the C-terminal mutations of human rhodopsin in retinitis pigmentosa	31
Structural anomalies in a published NMR-derived structure of IRAK-M	30
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	30
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	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
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	28

Machine learning decision tree-based models for predicting the antibacterial activity of Lamiaceae essential oils against Staphylococcus aureus	28
Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery	28
Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenase	28