OOIR: Observatory of International Research

Papers

(The H4-Index of Molecular Simulation is 18. 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 2022-08-01 to 2026-08-01.)

Article	Citations
Models of topological barriers and molecular motors of bacterial DNA	169
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	83
Effects of atomic oxygen on the friction properties of MoS ₂ films by using ReaxFF molecular dynamics simulation	51
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	49
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	49
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	42
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	35
Effects of chain length and anions on ion transport in PEO-lithium salt systems	34
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	33
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	29
A comparison of molecular dynamics chemical reaction heuristics applied to crosslink formation	27
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	27
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches	25
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	22
Molecular dynamics simulation of a convergent–divergent nozzle – a nanoscale perspective	20
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour	19
GTKNet: a transformer-based graph neural network for predicting molecular properties with KAN and multi-head attention	19
Integrative network and computational simulation of clinical and genomic data for the identification of mutated EGFR in breast cancer patients for therapeutic targeting using purine analogues	18
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles	18