Molecular Simulation

Article	Citations
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	115
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	68
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	52
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	31
Models of topological barriers and molecular motors of bacterial DNA	29
Recent developments in molecular simulation	29
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study	28
Effects of chain length and anions on ion transport in PEO-lithium salt systems	26
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	26
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	26
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	26
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	21
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	20
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	19
Simulated synthesis of silica nanowires by lyotropic liquid crystal template method	19
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	19
Free energy calculations in associative polymers using molecular dynamics	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
My respect for Professor WANG	18
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy	18
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study	16
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 model quantum field for prediction of the interaction between chitosan–silver nanoparticles	16
Molecular dynamics investigation of the interaction between volatile organic compounds and deep eutectic solvents	15
Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions	15

Theoretical investigation of mixed-metal metal-organic frameworks as H 2 adsorbents: insights from GCMC and DFT simulations	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
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour	14
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	13
Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies	13
Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis	13
Influence of charge on conformations, inter-molecular structure and thermodynamics of symmetric polystyrene- block -polymethacrylic acid (PS- b	13
Formation of the various types of daisy chains constructed by modified cyclodextrin depending on the bond angle of the modified part linked to α-cyclodextrin	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
Investigation of translation initiation factor through protein–protein interactions and molecular dynamics approaches	12
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells	12
Library-based lead compound discovery for CS-1 protein in multiple myeloma: homology modelling, molecular dynamic simulations, virtual screening and molecular docking	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	11
Improved cutoff functions for short-range potentials and the Wolf summation	11
Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke	11
Nano-CaCO3 enhances PVA fiber-matrix interfacial properties: an experimental and molecular dynamics study	11
Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys	10
Quantum chemistry study in metallophilic interactions on complexes based in Au(I)-Pb(II) and Au(I)-Bi(III)	10
Reactive molecular dynamics simulations of the intra- and intermolecular reactions of hydrogen-abstracted polyethylene chains	10
Molecular simulation of the paracetamol drug interaction with Pt-decorated BC3 graphene-like nanosheet	10
Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures	10
Molecular insights into the adsorption mechanism of E21R and T7E21R human defensin 5 on a bacterial membrane	10
In Silico evaluation of hyaluronic acid nanoparticle stability and drug encapsulation using molecular dynamics simulations	10
Thermal conductivity calculations of binary liquid organic mixtures by molecular dynamics simulation and its interpretation of microscopic heat transfer mechanism	9
Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study	9
Molecular dynamics analysis of high-spatial-resolution diffusion properties of a liquid near a solid–liquid interface	9
Molecular dynamic simulations of deformation behaviour of blended polyethylene	9
Local structure in lithium chloride solution: a Monte-Carlo simulation study	9
The physicochemical properties of the CeF3 – FLiNaK molten mixture: an in silico study	9
Structural phase transformation and oxygen packing fraction in amorphous SiO 2	9
Molecular dynamics simulation of diamond tool cutting: temperature, stress, and tool integrity analysis	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
Novel quinoline–imidazole derivatives as inhibitors of Mycobacterium tuberculosis : an integrated approach combining molecular dynamics and in-vitro studies	8
Molecular dynamics insights into the effect of KH560 grafting density on the interfacial reinforcement mechanisms of carbon black in vulcanised natural rubber	8
Electron–phonon coupling factor and electron heat capacity of 6H-SiC	8
Molecular insights of poly (benzyl acrylate) in ionic liquid–water mixture using all atom molecular dynamics simulations	8
DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds	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
Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes	8
Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study	8
The molecular level study of the fate of the CH3CH2C(O)OCH(O)CH3 radical derived from ethyl propionate	8
In-silico and in-vitro identification of triazole based compounds as potential EGFR inhibitors targeting lung cancer	8
In-silico analysis of deleterious single nucleotide polymorphisms of PNMT gene	8
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	7
Ion exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic 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

Identification of potential inhibitors of Leishmania donovani Sterol 24-C- methyltransferase: in silico and in vitro studies	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
Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories	7
Transformation mechanism of carbamic acid elimination and hydrolysis reaction in microbial self-healing concrete	7
A theoretical investigation on the hydrodesulphurisation mechanism of hydrogenated thiophene over Cu–Mo-modified FAU zeolite	7
A molecular dynamic simulation-based study on nanoscale friction stir welding between copper and aluminium	7
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study	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
Understanding the interaction in cellulose–chitosan composite and its adsorption ability for Nickel (II): a theoretical investigation	7
Laser-assisted graphene layer exfoliation from graphite slab	7
Comprehensive molecular docking and molecular dynamics simulation study of unmodified and modified cyclodextrins: erlotinib inclusion complexes	6
Molecular insight into the structure and dynamics of LiTf2N/deep eutectic solvent: an electrolyte for Li-ion batteries	6
Development of embedded-atom method (EAM) potential for Palladium–Barium alloy	6
Understanding the role of mTOR-mLst8 binding through coarse-grained simulation approaches	6
Development of coarse-grained potential of silica species	6
Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells	6
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications	6
High strain rate molecular dynamics simulations of pre-existing edge dislocation in Al, Cu and Ni: Arrhenius to non-Arrhenius transition	6
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions	6
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	6
Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simula	6
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses	6
Mechanical properties and thermal properties of multilayer carbon nanotube: a coarse-grained model	6
Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation	5
Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations	5
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	5
Electronic structure and spectroscopic properties of some low-lying electronic states of neutral and ionic species CN and CN −	5
Highly selective carbon capture by novel graphene-carbon nanotube hybrids	5
Mechanical properties and liquid oxygen compatibility of nano-silica and graphene oxide modified phosphorus-containing epoxy resin	5
High directional water transport graphene oxide biphilic stack	5
Isotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation	5
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study	5
Molecular dynamics studies on removal of arsenic ions from aqueous solution using functionalised single–layered graphene sheet	5
Correction	5
Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations	5
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method	5
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	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 simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene	5
DFT Study of adsorption and diffusion of CO 2 on bimetallic surfaces	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
Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution	5
First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)	4
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu2P2 compound for superconducting application	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
Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications	4
Impact of ethylene glycol on ions influencing corrosion in pores between iron oxide and calcium carbonate	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
Adsorption and diffusion of methane and light gases in 3D nano-porous graphene sponge	4
The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?*	4
Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation	4
Insights into selectivity of some oxygen containing gases by the CHCl•– anion from molecular simulation	4
Molecular simulations of interfacial systems: challenges, applications and future perspectives	4
Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study	4
Melting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic study	4
Hydration characteristics of blood-compatible poly(2-methoxyethyl acrylate) (PMEA) polymer chains at infinite dilution	4
Modelling of SARS-CoV-2 spike protein structures at varying pH values	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
Influence mechanism of Nano-Fe2O3 on amorphous carbon graphitisation in molecular view via ReaxFF MD simulation	4
Elucidation of significant regulatory proteins in the JNK pathway modulated by truncated pardaxin, PC6 through molecular dynamic simulation	4
Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na 2 SO 4	4
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate	4
Comparison of the effect of fluorinated aliphatic and aromatic amino acids on stability at a solvent-exposed position of a globular protein	4
Rheological study of the effects of size/shape of graphene oxide and SiO2 nanoparticles on shear thickening behaviour of polyethylene glycol 400-based fluid: molecular dynamics simulation	4
Influence of chain stiffness on semiflexible polymer melts in two dimensions via molecular dynamics simulation	4
Thermally induced transformations of methane hydrate clusters	4
Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier	4
Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions	4
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions	4
Thermal conductivity of pure silicon oxycarbide glass predicted from Wigner transport theory	4
Methylation of graphene (pristine and S-doped) by carcinogenic methane diazonium ion: a DFT study	4
Monte Carlo study of magnetic behaviour of single Fe and Ni nanoparticles	4
First-principles study of the adsorption and diffusion mechanisms of lithium dendrite growth	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
Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain	4
Elucidating the conformational change of dengue envelope protein using the Markov state model	4

Repurposing clinically approved drugs as Wee1 checkpoint kinase inhibitors: an in silico investigation integrating molecular docking, ensemble QSAR modelling and molecul

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