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 2022-01-01 to 2026-01-01.)

Article	Citations
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	143
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	76
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	72
Models of topological barriers and molecular motors of bacterial DNA	44
Effects of atomic oxygen on the friction properties of MoS ₂ films by using ReaxFF molecular dynamics simulation	43
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	41
Effects of chain length and anions on ion transport in PEO-lithium salt systems	40
Repurposing of approved drugs and nutraceuticals to identify potential inhibitors of SARS-COV-2’s entry into human host cells: a structural analysis using induced-fit docking, MMGBSA and molecular dyn	33
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	31
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	30
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy	26
Free energy calculations in associative polymers using molecular dynamics	25
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	22
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	22
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	20
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	20
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches	19
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study	18
My respect for Professor WANG	18
GTKNet: a transformer-based graph neural network for predicting molecular properties with KAN and multi-head attention	18