OOIR: Observatory of International Research

Papers

(The TQCC of Molecular Simulation is 4. 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 2022-07-01 to 2026-07-01.)

Article	Citations
Models of topological barriers and molecular motors of bacterial DNA	168
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	82
Effects of atomic oxygen on the friction properties of MoS ₂ films by using ReaxFF molecular dynamics simulation	50
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	48
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	48
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	41
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	35
Effects of chain length and anions on ion transport in PEO-lithium salt systems	33
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	31
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	26
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	26
A comparison of molecular dynamics chemical reaction heuristics applied to crosslink formation	25
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	24
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches	22
My respect for Professor WANG	19
GTKNet: a transformer-based graph neural network for predicting molecular properties with KAN and multi-head attention	19
Integrative network and computational simulation of clinical and genomic data for the identification of mutated EGFR in breast cancer patients for therapeutic targeting using purine analogues	18
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles	18
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour	18
Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis	17
Theoretical investigation of mixed-metal metal-organic frameworks as H ₂ adsorbents: insights from GCMC and DFT simulations	17
Insights into role of synergistic interplay among collagen type I, collagen type II, and water on the structure and nanomechanics of collagen fibrils in annulus fibrosus: a molecular dynamics study	16
Molecular dynamics investigation of the interaction between volatile organic compounds and deep eutectic solvents	16
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	15
Molecular dynamics simulation of a convergent–divergent nozzle – a nanoscale perspective	15

Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies	15
Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions	15
Influence of charge on conformations, inter-molecular structure and thermodynamics of symmetric polystyrene- block -polymethacrylic acid (PS- b	14
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells	13
Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses	13
Investigation of translation initiation factor through protein–protein interactions and molecular dynamics approaches	13
Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke	13
Frictional behaviour of silicon carbide (SiC) at the nanoscale using molecular dynamics (MD) simulations	12
Study on tribological properties of polyamide 66 in different states based on molecular dynamics simulation	12
A combinatorial machine-learning-driven approach for predicting glass transition temperature based on numerous molecular descriptors	12
Investigation of Aquaporin-2 and its mutants with molecular dynamics simulations	12
The effect of genotype variation and M423 resistance mutations to the binding of phosphonomidate-based inhibitor IDX17119 with the thumb-II domain of Hepatitis C virus RdRp: an integrated molecular dy	12
DPD simulation of the reciprocating translocation behaviour of polymer chain in a microchannel under variable external force	12
Calix-like molecules with outstanding optical properties designed based on the Aza-BODIPY molecule: a DFT study	12
Improved cutoff functions for short-range potentials and the Wolf summation	11
Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys	10
In Silico evaluation of hyaluronic acid nanoparticle stability and drug encapsulation using molecular dynamics simulations	10
Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures	10
Molecular dynamics simulation of diamond tool cutting: temperature, stress, and tool integrity analysis	10
Reactive molecular dynamics simulations of the intra- and intermolecular reactions of hydrogen-abstracted polyethylene chains	10
The physicochemical properties of the CeF₃ – FLiNaK molten mixture: an in silico study	10
Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study	10
Transferability and expansion of the clayNN model	10
Molecular dynamics insights into the effect of KH560 grafting density on the interfacial reinforcement mechanisms of carbon black in vulcanised natural rubber	9
The molecular level study of the fate of the CH₃CH₂C(O)OCH(O)CH₃ radical derived from ethyl propionate	9
Comparison of the unbinding process of RBD-ACE2 complex between SARS-CoV-2 variants (Delta, delta plus, and Lambda): A steered molecular dynamics simulation	9
In-silico analysis of deleterious single nucleotide polymorphisms of PNMT gene	9
Molecular insights of poly (benzyl acrylate) in ionic liquid–water mixture using all atom molecular dynamics simulations	9
Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes	9
Molecular dynamics analysis of high-spatial-resolution diffusion properties of a liquid near a solid–liquid interface	9
Understanding the interaction in cellulose–chitosan composite and its adsorption ability for Nickel (II): a theoretical investigation	9
Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations	9
Novel quinoline–imidazole derivatives as inhibitors of Mycobacterium tuberculosis : an integrated approach combining molecular dynamics and in-vitro studies	8
In-silico and in-vitro identification of triazole based compounds as potential EGFR inhibitors targeting lung cancer	8
Structural phase transformation and oxygen packing fraction in amorphous SiO ₂	8
Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study	8
Molecular dynamic simulations of deformation behaviour of blended polyethylene	8
Exploring the influence of water molecules on modulating the functional dynamics of amicyanin: a computational investigation	8
DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds	8
Characterisation of the dominant liquid-liquid interface shape in confined systems during molecular simulations	7
Lasioglossin-1 peptide inhibits binding of spike protein of SARS-CoV-2 to ACE2 receptor: an in silico approach of some bee venom peptides	7
A molecular dynamic simulation-based study on nanoscale friction stir welding between copper and aluminium	7
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	7
C-S-H model evolution and its interface behaviour based on molecular dynamics method	7
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study	7
Mechanical properties and thermal properties of multilayer carbon nanotube: a coarse-grained model	7
Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories	7
Quantifying the impact of interatomic potentials on silicon fracture simulations using unified mode-I test platforms	7
Fusion features of monocomponent parts in Janus-like nanoscale clusters under impacts of low- and ultra-low-energy Ar ₁₃ and Ar projectiles	7
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line	7

Electrostatically driven binding of a C ₆₀ -conjugated AT11 aptamer to nucleolin: molecular dynamics and free energy calculations	7
Identification of potential inhibitors of Leishmania donovani Sterol 24-C- methyltransferase: in silico and in vitro studies	7
Ion exchange selectivity (Mg²⁺, Ca²⁺ and K⁺) in hydrated Na-montmorillonite: insights from molecular dynamic simulations	7
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	7
High strain rate molecular dynamics simulations of pre-existing edge dislocation in Al, Cu and Ni: Arrhenius to non-Arrhenius transition	6
Development of embedded-atom method (EAM) potential for Palladium–Barium alloy	6
Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells	6
Isotropic pressure-induced electronic band structure of BaTiO₃, SrTiO₃ and CaTiO₃ with its impact on structural and optical properties: ab-initio calculation	6
Solubilities of CO₂, CH₄, C₂H₆, CO, H₂, N₂, N₂O, and H₂S in commercial physical solvents from Monte Carlo simula	6
Twin-type dependent deformation mechanism in nano-twinned titanium: a molecular dynamics simulation study	5
Comprehensive molecular docking and molecular dynamics simulation study of unmodified and modified cyclodextrins: erlotinib inclusion complexes	5
Effect of hydrogen on dislocation dynamics and vacancy formation in Fe-C systems: insights into fracture mechanisms from molecular dynamics simulations	5
Molecular dynamics studies on removal of arsenic ions from aqueous solution using functionalised single–layered graphene sheet	5
Computational spectroscopic and NLO activity studies ON 2-amino-4,6 dimethylpyrimidine, 2-amino benzoic acid and the effect of substituent groups	5
Molecular dynamics simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene	5
In silico screening, ADMET analysis, MD simulations, and MM/PBSA binding free energy identify new inhibitor molecules for viroporin E	5
Elucidating Hsp90α/β selectivity mechanisms via computer-aided drug design	5
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	5
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method	5
Electronic structure and optical properties of MAg ₂ X ₃ (M = Cs, K, and Rb; X = Cl, Br, and I) for potential applications as a ph	5
Deciphering thrombosis mechanisms: how stent implantation strategies shape outcomes through particle dynamics and experiments	5
Mechanical properties of N-Graphdiyne (C18N6) under tensile stress: a molecular dynamics study	5
Mechanical properties and liquid oxygen compatibility of nano-silica and graphene oxide modified phosphorus-containing epoxy resin	5
DFT Study of adsorption and diffusion of CO ₂ on bimetallic surfaces	5
Assessing density equilibration in confined Liquid–Liquid interfaces	5
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	5
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study	5
Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier	5
Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations	5
Effects of waste wood oil content on thermodynamic and structural properties of bio-asphalt and interactions between components: a molecular dynamic simulation study	5
Molecular dynamics simulations and structural bioinformatics of bacterial integral alpha-helical membrane enzymes and their AlphaFold2-predicted water-soluble QTY analogues	4
Temperature evolution in abandoned mines and the effect on gas adsorption properties of residual coal	4
Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation	4
Screening of 60,544 Traditional Chinese Medicine (TCM) compounds against the most oncogenic K-Ras(G12D) mutation switch-I/II allosteric pocket: a comprehensive structure-based screening and pharmacoki	4
Comparison of the effect of fluorinated aliphatic and aromatic amino acids on stability at a solvent-exposed position of a globular protein	4
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu₂P₂ compound for superconducting application	4
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate	4
Thermally induced transformations of methane hydrate clusters	4
Electronic structure and spectroscopic properties of some low-lying electronic states of neutral and ionic species CN and CN ⁻	4
Repurposing clinically approved drugs as Wee1 checkpoint kinase inhibitors: an in silico investigation integrating molecular docking, ensemble QSAR modelling and molecul	4
First-principles study of the adsorption and diffusion mechanisms of lithium dendrite growth	4
Methylation of graphene (pristine and S-doped) by carcinogenic methane diazonium ion: a DFT study	4
Elucidating the conformational change of dengue envelope protein using the Markov state model	4
The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?*	4
Insights into selectivity of some oxygen containing gases by the CHCl^•– anion from molecular simulation	4
Enhancing thermal conductivity in epoxy composites: insights from nanodiamond filler spatial configuration and chain linking	4
Growth rate, defect formation, and interface temperature in the solidification of pure metals: a comparative study of Ni, Cu, Al and Ag	4
Molecular dynamics study on friction of polymer material polyamide 6 (PA 6)	4
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions	4
Molecular dynamics simulation study to investigate electrical properties of plumbene	4
A comprehensive theoretical investigation on the thiophene hydrodesulphurisation mechanism over sulphided Co–Mo catalysts supported by ZSM-5, FAU, Beta and MCM-22 zeolites	4
Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na ₂ SO ₄	4
The transition state theoretical model of molecular diffusion in DAC-type zeolite	4
Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain	4
Reactive insights: DFT and QTAIM analysis of interactions between amino acids constituting Cytochrome C and the metal–organic framework IR-MOF-74-VI	4
Nanoscale investigation on liquid bridge behaviours of clay minerals: a MD study	4
First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)	4
Molecular simulation of CO ₂ adsorption on sandstone reservoirs: insights into geological storage of CO ₂	4
Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions	4
CHARMM/UA surfactant force field based on solubility	4