Molecular Simulation

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 2021-09-01 to 2025-09-01.)
ArticleCitations
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study122
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective71
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation66
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption37
Models of topological barriers and molecular motors of bacterial DNA34
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study30
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants29
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach29
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach28
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets28
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary23
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics20
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy20
Free energy calculations in associative polymers using molecular dynamics20
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 dyn20
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles18
Effects of chain length and anions on ion transport in PEO-lithium salt systems18
My respect for Professor WANG18
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