OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Modeling 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 2021-04-01 to 2025-04-01.)

Article	Citations
Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation	189
Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene	74
Molecular insights of anti-diabetic compounds and its hyaluronic acid conjugates against aldose reductase enzyme through molecular modeling and simulations study—a novel treatment option for inflammat	68
The Conversation on Non-Covalent Interactions: an introduction	55
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	49
Computed libraries of avobenzone derivatives with sulfur groups as enhanced UVA filters	48
Monomer, cyclic dimer of dimethyl sulfoxide, and dimethyl sulfoxide-water hydrogen bonded complexes: FTIR studies and quantum chemical calculations	47
In silico pentapeptide design for the inhibition between S100 calcium-binding A9 (S100A9) proteins	47
Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration	46
Discovery of iron-oxo-catalyzed oxidation of fluorophenyl systems to carbonyls or epoxides: reactive intermediates determined mechanism	45
The adsorption behavior at the air/water interface of saturated cardanol nonionic surfactants through molecular dynamic simulations	44
Plastic deformation mechanisms of ZnS and ZnTe under nanoindentation: molecular dynamics simulations	43
DFT-calculations and RDG analysis (topology) of complexes between glutathione and nucleic bases of pyrymidine series	41
Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study	41
Molecular dynamics simulation of the scratching process of GaAs with different crystal orientations	40
Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study	40
Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies	39
Ab initio exploration of A2AlAgCl6 (A = Rb, Cs): unveiling potentials for UV optoelectronic applications	37
Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass	37
Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding	36
Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview	36
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	34
Xanthatin and 8-epi-xanthatin as new potential colchicine binding site inhibitors: a computational study	31
Molecular recognition of SARS-CoV-2 spike protein with three essential partners: exploring possible immune escape mechanisms of viral mutants	30
In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer’s disease	30

A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor	29
Quadripartite bond length rule applied to two prototypical aromatic and antiaromatic molecules	29
Insight into the addition reactions of stannylenoid H2SnLiF with ethylene	29
The co-adsorption of sulfate and metal ions on Al-doped graphene: a first principles study	28
Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations	28