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 2022-05-01 to 2026-05-01.)
ArticleCitations
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption162
Models of topological barriers and molecular motors of bacterial DNA82
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study47
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation46
Effects of atomic oxygen on the friction properties of MoS 2 films by using ReaxFF molecular dynamics simulation44
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective39
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach33
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants33
Effects of chain length and anions on ion transport in PEO-lithium salt systems30
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets25
A comparison of molecular dynamics chemical reaction heuristics applied to crosslink formation24
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary23
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach22
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches22
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics22
My respect for Professor WANG19
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour18
GTKNet: a transformer-based graph neural network for predicting molecular properties with KAN and multi-head attention18
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