Molecular Simulation

Papers
(The H4-Index of Molecular Simulation is 17. 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 2021-05-01 to 2025-05-01.)
ArticleCitations
Recent developments in molecular simulation106
Models of topological barriers and molecular motors of bacterial DNA68
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study50
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation28
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption27
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study25
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective25
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets23
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants23
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary21
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach21
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach20
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 dyn18
Simulated synthesis of silica nanowires by lyotropic liquid crystal template method18
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics18
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy17
Free energy calculations in associative polymers using molecular dynamics17
Effects of chain length and anions on ion transport in PEO-lithium salt systems17
0.12674713134766