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 2021-12-01 to 2025-12-01.)

Article	Citations
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	138
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	76
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	72
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	43
Effects of atomic oxygen on the friction properties of MoS ₂ films by using ReaxFF molecular dynamics simulation	41
Models of topological barriers and molecular motors of bacterial DNA	40
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study	39
Effects of chain length and anions on ion transport in PEO-lithium salt systems	32
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 dyn	30
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	29
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy	25
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	25
Free energy calculations in associative polymers using molecular dynamics	22
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	20
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	20
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	19
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches	18
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	18
My respect for Professor WANG	17
Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions	17
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study	17
GTKNet: a transformer-based graph neural network for predicting molecular properties with KAN and multi-head attention	16
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles	15
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour	15
Molecular dynamics investigation of the interaction between volatile organic compounds and deep eutectic solvents	15

Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	14
Theoretical investigation of mixed-metal metal-organic frameworks as H ₂ adsorbents: insights from GCMC and DFT simulations	14
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	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
Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis	14
Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies	13
Influence of charge on conformations, inter-molecular structure and thermodynamics of symmetric polystyrene- block -polymethacrylic acid (PS- b	13
Calix-like molecules with outstanding optical properties designed based on the Aza-BODIPY molecule: a DFT study	13
Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses	12
DPD simulation of the reciprocating translocation behaviour of polymer chain in a microchannel under variable external force	12
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells	12
Improved cutoff functions for short-range potentials and the Wolf summation	12
Investigation of translation initiation factor through protein–protein interactions and molecular dynamics approaches	12
Molecular simulation of the paracetamol drug interaction with Pt-decorated BC₃ graphene-like nanosheet	11
Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke	11
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	11
The physicochemical properties of the CeF₃ – FLiNaK molten mixture: an in silico study	10
In Silico evaluation of hyaluronic acid nanoparticle stability and drug encapsulation using molecular dynamics simulations	10
A combinatorial machine-learning-driven approach for predicting glass transition temperature based on numerous molecular descriptors	10
Molecular insights into the adsorption mechanism of E21R and T7E21R human defensin 5 on a bacterial membrane	10
Nano-CaCO₃ enhances PVA fiber-matrix interfacial properties: an experimental and molecular dynamics study	10
Reactive molecular dynamics simulations of the intra- and intermolecular reactions of hydrogen-abstracted polyethylene chains	10
Study on tribological properties of polyamide 66 in different states based on molecular dynamics simulation	10
Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study	9
Molecular dynamics simulation of diamond tool cutting: temperature, stress, and tool integrity analysis	9
The molecular level study of the fate of the CH₃CH₂C(O)OCH(O)CH₃ radical derived from ethyl propionate	9
Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys	9
Quantum chemistry study in metallophilic interactions on complexes based in Au(I)-Pb(II) and Au(I)-Bi(III)	9
Molecular dynamics insights into the effect of KH560 grafting density on the interfacial reinforcement mechanisms of carbon black in vulcanised natural rubber	9
Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures	9
Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations	9
Dissipative particle dynamics simulation on phase behaviour of reduction-responsive polyprodrug amphiphile	9
Structural phase transformation and oxygen packing fraction in amorphous SiO ₂	9
Transformation mechanism of carbamic acid elimination and hydrolysis reaction in microbial self-healing concrete	8
Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study	8
Molecular insights of poly (benzyl acrylate) in ionic liquid–water mixture using all atom molecular dynamics simulations	8
In-silico analysis of deleterious single nucleotide polymorphisms of PNMT gene	8
Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes	8
Molecular dynamics analysis of high-spatial-resolution diffusion properties of a liquid near a solid–liquid interface	8
Molecular dynamic simulations of deformation behaviour of blended polyethylene	8
Comparison of the unbinding process of RBD-ACE2 complex between SARS-CoV-2 variants (Delta, delta plus, and Lambda): A steered molecular dynamics simulation	8
DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds	8
Novel quinoline–imidazole derivatives as inhibitors of Mycobacterium tuberculosis : an integrated approach combining molecular dynamics and in-vitro studies	8
Understanding the interaction in cellulose–chitosan composite and its adsorption ability for Nickel (II): a theoretical investigation	8
In-silico and in-vitro identification of triazole based compounds as potential EGFR inhibitors targeting lung cancer	8
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	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
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study	7
Characterisation of the dominant liquid-liquid interface shape in confined systems during molecular simulations	7
Electron–phonon coupling factor and electron heat capacity of 6H-SiC	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
Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association	7
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line	7
A theoretical investigation on the hydrodesulphurisation mechanism of hydrogenated thiophene over Cu–Mo-modified FAU zeolite	7
Development of coarse-grained potential of silica species	7
Ion exchange selectivity (Mg²⁺, Ca²⁺ and K⁺) in hydrated Na-montmorillonite: insights from molecular dynamic simulations	7
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions	7
A molecular dynamic simulation-based study on nanoscale friction stir welding between copper and aluminium	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
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	6
High strain rate molecular dynamics simulations of pre-existing edge dislocation in Al, Cu and Ni: Arrhenius to non-Arrhenius transition	6
Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories	6
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications	6
Development of embedded-atom method (EAM) potential for Palladium–Barium alloy	6
Mechanical properties and thermal properties of multilayer carbon nanotube: a coarse-grained model	6
Solubilities of CO₂, CH₄, C₂H₆, CO, H₂, N₂, N₂O, and H₂S in commercial physical solvents from Monte Carlo simula	6
Identification of potential inhibitors of Leishmania donovani Sterol 24-C- methyltransferase: in silico and in vitro studies	6
Comprehensive molecular docking and molecular dynamics simulation study of unmodified and modified cyclodextrins: erlotinib inclusion complexes	6
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	6
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	6
Elucidating Hsp90α/β selectivity mechanisms via computer-aided drug design	6
Molecular simulation of CO ₂ adsorption on sandstone reservoirs: insights into geological storage of CO ₂	5
Thermally induced transformations of methane hydrate clusters	5
High directional water transport graphene oxide biphilic stack	5
Molecular dynamics simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene	5
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method	5
Molecular dynamics study on friction of polymer material polyamide 6 (PA 6)	5
Insights into selectivity of some oxygen containing gases by the CHCl^•– anion from molecular simulation	5
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate	5
Growth rate, defect formation, and interface temperature in the solidification of pure metals: a comparative study of Ni, Cu, Al and Ag	5
Mechanical properties of N-Graphdiyne (C18N6) under tensile stress: a molecular dynamics study	5
Deciphering thrombosis mechanisms: how stent implantation strategies shape outcomes through particle dynamics and experiments	5
Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier	5
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study	5
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu₂P₂ compound for superconducting application	5
DFT Study of adsorption and diffusion of CO ₂ on bimetallic surfaces	5
Electronic structure and spectroscopic properties of some low-lying electronic states of neutral and ionic species CN and CN ⁻	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 studies on removal of arsenic ions from aqueous solution using functionalised single–layered graphene sheet	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
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
First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)	5
CHARMM/UA surfactant force field based on solubility	4
Hydration characteristics of blood-compatible poly(2-methoxyethyl acrylate) (PMEA) polymer chains at infinite dilution	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
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
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
Melting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic study	4
The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?*	4
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions	4
Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain	4
Methylation of graphene (pristine and S-doped) by carcinogenic methane diazonium ion: a DFT study	4
Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na ₂ SO ₄	4
First-principles study of the adsorption and diffusion mechanisms of lithium dendrite growth	4
Adsorption and diffusion of methane and light gases in 3D nano-porous graphene sponge	4
Comparison of the effect of fluorinated aliphatic and aromatic amino acids on stability at a solvent-exposed position of a globular protein	4
Elucidating the conformational change of dengue envelope protein using the Markov state model	4
Molecular dynamics simulations and structural bioinformatics of bacterial integral alpha-helical membrane enzymes and their AlphaFold2-predicted water-soluble QTY analogues	4
Elucidation of significant regulatory proteins in the JNK pathway modulated by truncated pardaxin, PC6 through molecular dynamic simulation	4
Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation	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
Molecular dynamics simulation study to investigate electrical properties of plumbene	4
Repurposing clinically approved drugs as Wee1 checkpoint kinase inhibitors: an in silico investigation integrating molecular docking, ensemble QSAR modelling and molecul	4