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 2021-08-01 to 2025-08-01.)
ArticleCitations
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study119
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective68
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation63
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption35
Models of topological barriers and molecular motors of bacterial DNA31
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 mutants28
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach28
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary27
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics26
Free energy calculations in associative polymers using molecular dynamics26
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 dyn22
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy20
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets19
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach19
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles19
Effects of chain length and anions on ion transport in PEO-lithium salt systems19
My respect for Professor WANG19
Insights into role of synergistic interplay among collagen type I, collagen type II, and water on the structure and nanomechanics of collagen fibrils in annulus fibrosus: a molecular dynamics study18
Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions18
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study18
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