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 2022-05-01 to 2026-05-01.)

Article	Citations
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	162
Models of topological barriers and molecular motors of bacterial DNA	82
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	47
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	46
Effects of atomic oxygen on the friction properties of MoS ₂ films by using ReaxFF molecular dynamics simulation	44
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	39
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	33
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	33
Effects of chain length and anions on ion transport in PEO-lithium salt systems	30
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	25
A comparison of molecular dynamics chemical reaction heuristics applied to crosslink formation	24
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	23
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	22
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	22
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	18
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour	18
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles	17
Theoretical investigation of mixed-metal metal-organic frameworks as H ₂ adsorbents: insights from GCMC and DFT simulations	16
Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis	16
Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions	15
Molecular dynamics simulation of a convergent–divergent nozzle – a nanoscale perspective	15
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	15
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	15

Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies	14
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	14
Influence of charge on conformations, inter-molecular structure and thermodynamics of symmetric polystyrene- block -polymethacrylic acid (PS- b	14
Molecular dynamics investigation of the interaction between volatile organic compounds and deep eutectic solvents	14
Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses	12
Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke	12
Investigation of Aquaporin-2 and its mutants with molecular dynamics simulations	12
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells	12
A combinatorial machine-learning-driven approach for predicting glass transition temperature based on numerous molecular descriptors	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
Investigation of translation initiation factor through protein–protein interactions and molecular dynamics approaches	12
Study on tribological properties of polyamide 66 in different states based on molecular dynamics simulation	12
DPD simulation of the reciprocating translocation behaviour of polymer chain in a microchannel under variable external force	11
Calix-like molecules with outstanding optical properties designed based on the Aza-BODIPY molecule: a DFT study	11
Nano-CaCO₃ enhances PVA fiber-matrix interfacial properties: an experimental and molecular dynamics study	11
Improved cutoff functions for short-range potentials and the Wolf summation	10
Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures	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
Frictional behaviour of silicon carbide (SiC) at the nanoscale using molecular dynamics (MD) simulations	10
In Silico evaluation of hyaluronic acid nanoparticle stability and drug encapsulation using molecular dynamics simulations	10
Molecular insights into the adsorption mechanism of E21R and T7E21R human defensin 5 on a bacterial membrane	10
Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study	9
Structural phase transformation and oxygen packing fraction in amorphous SiO ₂	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
Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys	9
Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes	9
Molecular insights of poly (benzyl acrylate) in ionic liquid–water mixture using all atom molecular dynamics simulations	9
Molecular dynamics simulation of diamond tool cutting: temperature, stress, and tool integrity analysis	9
Transferability and expansion of the clayNN model	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
Molecular dynamics analysis of high-spatial-resolution diffusion properties of a liquid near a solid–liquid interface	8
Molecular dynamics insights into the effect of KH560 grafting density on the interfacial reinforcement mechanisms of carbon black in vulcanised natural rubber	8
In-silico analysis of deleterious single nucleotide polymorphisms of PNMT gene	8
The molecular level study of the fate of the CH₃CH₂C(O)OCH(O)CH₃ radical derived from ethyl propionate	8
Molecular dynamic simulations of deformation behaviour of blended polyethylene	7
Exploring the influence of water molecules on modulating the functional dynamics of amicyanin: a computational investigation	7
A molecular dynamic simulation-based study on nanoscale friction stir welding between copper and aluminium	7
Novel quinoline–imidazole derivatives as inhibitors of Mycobacterium tuberculosis : an integrated approach combining molecular dynamics and in-vitro studies	7
Mechanical properties and thermal properties of multilayer carbon nanotube: a coarse-grained model	7
Characterisation of the dominant liquid-liquid interface shape in confined systems during molecular simulations	7
Development of coarse-grained potential of silica species	7
Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories	7
Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study	7
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	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
Ion exchange selectivity (Mg²⁺, Ca²⁺ and K⁺) in hydrated Na-montmorillonite: insights from molecular dynamic simulations	7
Electrostatically driven binding of a C ₆₀ -conjugated AT11 aptamer to nucleolin: molecular dynamics and free energy calculations	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
DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds	7
In-silico and in-vitro identification of triazole based compounds as potential EGFR inhibitors targeting lung cancer	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
Solubilities of CO₂, CH₄, C₂H₆, CO, H₂, N₂, N₂O, and H₂S in commercial physical solvents from Monte Carlo simula	7
Identification of potential inhibitors of Leishmania donovani Sterol 24-C- methyltransferase: in silico and in vitro studies	7
Quantifying the impact of interatomic potentials on silicon fracture simulations using unified mode-I test platforms	7
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	6
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	6
Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells	6
Assessing density equilibration in confined Liquid–Liquid interfaces	6
Isotropic pressure-induced electronic band structure of BaTiO₃, SrTiO₃ and CaTiO₃ with its impact on structural and optical properties: ab-initio calculation	6
High strain rate molecular dynamics simulations of pre-existing edge dislocation in Al, Cu and Ni: Arrhenius to non-Arrhenius transition	6
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	5
Deciphering thrombosis mechanisms: how stent implantation strategies shape outcomes through particle dynamics and experiments	5
Molecular dynamics studies on removal of arsenic ions from aqueous solution using functionalised single–layered graphene sheet	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
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study	5
Elucidating Hsp90α/β selectivity mechanisms via computer-aided drug design	5
Mechanical properties and liquid oxygen compatibility of nano-silica and graphene oxide modified phosphorus-containing epoxy resin	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
DFT Study of adsorption and diffusion of CO ₂ on bimetallic surfaces	5
Comprehensive molecular docking and molecular dynamics simulation study of unmodified and modified cyclodextrins: erlotinib inclusion complexes	5
Development of embedded-atom method (EAM) potential for Palladium–Barium alloy	5
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method	5
Twin-type dependent deformation mechanism in nano-twinned titanium: a molecular dynamics simulation study	5
Mechanical properties of N-Graphdiyne (C18N6) under tensile stress: a molecular dynamics study	5
Melting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic study	4
Elucidating the conformational change of dengue envelope protein using the Markov state model	4
Insights into selectivity of some oxygen containing gases by the CHCl^•– anion from molecular simulation	4
Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain	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 dynamics study on friction of polymer material polyamide 6 (PA 6)	4
Molecular dynamics simulation study to investigate electrical properties of plumbene	4
Elucidation of significant regulatory proteins in the JNK pathway modulated by truncated pardaxin, PC6 through molecular dynamic simulation	4
Molecular dynamics simulations and structural bioinformatics of bacterial integral alpha-helical membrane enzymes and their AlphaFold2-predicted water-soluble QTY analogues	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
Hydration characteristics of blood-compatible poly(2-methoxyethyl acrylate) (PMEA) polymer chains at infinite dilution	4
Using PD-L1 full-length structure, enhanced induced fit docking and molecular dynamics simulations for structural insights into inhibition of PD-1/PD-L1 interaction by small-molecule ligands	4
Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions	4
The transition state theoretical model of molecular diffusion in DAC-type zeolite	4
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate	4
Computational spectroscopic and NLO activity studies ON 2-amino-4,6 dimethylpyrimidine, 2-amino benzoic acid and the effect of substituent groups	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 simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier	4
Nanoscale investigation on liquid bridge behaviours of clay minerals: a MD study	4
The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?*	4
Properties of waste vegetable oil recycled asphalt-binder: a molecular simulation study	4
Temperature evolution in abandoned mines and the effect on gas adsorption properties of residual coal	4
First-principles study of the adsorption and diffusion mechanisms of lithium dendrite growth	4
Enhancing thermal conductivity in epoxy composites: insights from nanodiamond filler spatial configuration and chain linking	4
CHARMM/UA surfactant force field based on solubility	4
Comparison of the effect of fluorinated aliphatic and aromatic amino acids on stability at a solvent-exposed position of a globular protein	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
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	4
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu₂P₂ compound for superconducting application	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
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions	4
Repurposing clinically approved drugs as Wee1 checkpoint kinase inhibitors: an in silico investigation integrating molecular docking, ensemble QSAR modelling and molecul	4
Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na ₂ SO ₄	4
Methylation of graphene (pristine and S-doped) by carcinogenic methane diazonium ion: a DFT study	4
Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation	4