Molecular Simulation

Papers
(The H4-Index of Molecular Simulation is 16. 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 2021-04-01 to 2025-04-01.)
ArticleCitations
Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation101
DFT simulation of barrier heights, infrared and Raman spectra, and investigation of vibrational characteristics of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide and its N-methyl v68
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study44
Lasioglossin-1 peptide inhibits binding of spike protein of SARS-CoV-2 to ACE2 receptor: an in silico approach of some bee venom peptides37
Wearless-nanofrictional law regarding sliding-speed thresholds elucidated by elaborate nonequilibrium molecular dynamics study28
Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association25
Single-molecule thermoelectric properties susceptibility to environment molecules22
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation21
Analysis of the thermal rectification in silicon structure with triangular holes20
GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates20
Recent developments in molecular simulation18
Models of topological barriers and molecular motors of bacterial DNA18
Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine18
Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase18
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line17
Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods16
Effect of the electric field orientation on the thermal resistance of the solid–liquid interface16
Development of coarse-grained potential of silica species16
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study16
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