OOIR: Observatory of International Research

Papers

(The H4-Index of Molecular Simulation is 15. 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 2021-03-01 to 2025-03-01.)

Article	Citations
Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation	81
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 v	66
Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase	46
Single-molecule thermoelectric properties susceptibility to environment molecules	37
Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association	37
GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates	24
Analysis of the thermal rectification in silicon structure with triangular holes	21
Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine	19
Recent developments in molecular simulation	19
Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods	18
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line	18
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	16
Models of topological barriers and molecular motors of bacterial DNA	16
Development of coarse-grained potential of silica species	16
Effect of the electric field orientation on the thermal resistance of the solid–liquid interface	16
Investigating convective heat transfer coefficient of nanofluid Couette flow in a nanochannel by molecular dynamics simulation	15
Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2	15
‘Finding the needle in the haystack’- will natural products fit for purpose in the treatment of cryptosporidiosis? – A theoretical perspective	15
Fusion features of monocomponent parts in Janus-like nanoscale clusters under impacts of low- and ultra-low-energy Ar ₁₃ and Ar projectiles	15
Exploring the molecular level interaction of Xenoestrogen phthalate plasticisers with oestrogen receptor alpha (ERα) Y537S mutant	15
Structural insights into the novel Parkinson’s-linked R1501W mutation in the Roc domain of leucine-rich repeat kinase 2	15