OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Graphics & Modelling is 29. 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 2022-06-01 to 2026-06-01.)

Article	Citations
Editorial Board	70
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	66
Editorial Board	58
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	56
Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine	54
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	46
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	45
Editorial Board	44
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	42
Targeting HDAC3 dynamics: Allosteric role of Phe200 in inhibitor binding and breast cancer therapy	41
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	39
Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M = Cs, Rb; X = Br, I) layered Zintl halides	39
Decomposition of 5-(Dinitromethylene)-4,5-dihydro-1H-1,2,4-triazole at elevated temperatures coupled with high pressures: A molecular dynamics study	37
Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery	35
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study	35
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	34
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	34
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	34
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	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
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	33
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	32
First-principles study of lead-free Na2TmAgCl6 and Na2TmCuCl6 double halide perovskites for photovoltaic and thermoelectric applications	32
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	30
Uniqueness of CETP in transferring neutral lipids: A comparative study on lipid-carrying/binding proteins	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	30
CNT as a robust delivery vehicle for anti-breast cancer drugs: A combined DFT and in-silico study	29
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	29
Computational insights into Li cluster–based gas sensors	29