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
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants33
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach33
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
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics22
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
My respect for Professor WANG19
GTKNet: a transformer-based graph neural network for predicting molecular properties with KAN and multi-head attention18
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour18
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