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 2021-10-01 to 2025-10-01.)

Article	Citations
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	126
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	73
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	72
Models of topological barriers and molecular motors of bacterial DNA	38
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	37
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study	34
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	32
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	31
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	28
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	28
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	24
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	23
Free energy calculations in associative polymers using molecular dynamics	21
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	20
Effects of chain length and anions on ion transport in PEO-lithium salt systems	20
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy	19
My respect for Professor WANG	18
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles	18
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches	18