Molecular Simulation

Article	Citations
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	119
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	68
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	63
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	35
Models of topological barriers and molecular motors of bacterial DNA	31
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study	30
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	28
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	28
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	27
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	26
Free energy calculations in associative polymers using molecular dynamics	26
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	22
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy	20
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	19
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles	19
Effects of chain length and anions on ion transport in PEO-lithium salt systems	19
My respect for Professor WANG	19
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	19
Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions	18
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study	18
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	18
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches	17
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	16
Molecular dynamics investigation of the interaction between volatile organic compounds and deep eutectic solvents	15
Theoretical investigation of mixed-metal metal-organic frameworks as H 2 adsorbents: insights from GCMC and DFT simulations	15

Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis	14
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour	14
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	14
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	13
A combinatorial machine-learning-driven approach for predicting glass transition temperature based on numerous molecular descriptors	13
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
DPD simulation of the reciprocating translocation behaviour of polymer chain in a microchannel under variable external force	13
GTKNet: a transformer-based graph neural network for predicting molecular properties with KAN and multi-head attention	13
Calix-like molecules with outstanding optical properties designed based on the Aza-BODIPY molecule: a DFT study	13
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
Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses	12
Molecular simulation of the paracetamol drug interaction with Pt-decorated BC3 graphene-like nanosheet	11
In Silico evaluation of hyaluronic acid nanoparticle stability and drug encapsulation using molecular dynamics simulations	11
Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke	11
Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations	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	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
Molecular insights into the adsorption mechanism of E21R and T7E21R human defensin 5 on a bacterial membrane	10
Reactive molecular dynamics simulations of the intra- and intermolecular reactions of hydrogen-abstracted polyethylene chains	10
Quantum chemistry study in metallophilic interactions on complexes based in Au(I)-Pb(II) and Au(I)-Bi(III)	10
Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys	10
Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures	10
The physicochemical properties of the CeF3 – FLiNaK molten mixture: an in silico study	10
The molecular level study of the fate of the CH3CH2C(O)OCH(O)CH3 radical derived from ethyl propionate	9
Molecular dynamics analysis of high-spatial-resolution diffusion properties of a liquid near a solid–liquid interface	9
Molecular dynamics simulation of diamond tool cutting: temperature, stress, and tool integrity analysis	9
Electron–phonon coupling factor and electron heat capacity of 6H-SiC	9
Dissipative particle dynamics simulation on phase behaviour of reduction-responsive polyprodrug amphiphile	9
Molecular dynamic simulations of deformation behaviour of blended polyethylene	9
Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes	9
Structural phase transformation and oxygen packing fraction in amorphous SiO 2	9
Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study	9
Molecular insights of poly (benzyl acrylate) in ionic liquid–water mixture using all atom molecular dynamics simulations	8
Understanding the interaction in cellulose–chitosan composite and its adsorption ability for Nickel (II): a theoretical investigation	8
In-silico analysis of deleterious single nucleotide polymorphisms of PNMT gene	8
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
Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study	8
DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds	8
Transformation mechanism of carbamic acid elimination and hydrolysis reaction in microbial self-healing concrete	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
In-silico and in-vitro identification of triazole based compounds as potential EGFR inhibitors targeting lung cancer	8
A theoretical investigation on the hydrodesulphurisation mechanism of hydrogenated thiophene over Cu–Mo-modified FAU zeolite	8
Identification of potential inhibitors of Leishmania donovani Sterol 24-C- methyltransferase: in silico and in vitro studies	7
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications	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

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
Laser-assisted graphene layer exfoliation from graphite slab	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
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study	7
Development of coarse-grained potential of silica species	7
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions	7
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	7
Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories	7
High strain rate molecular dynamics simulations of pre-existing edge dislocation in Al, Cu and Ni: Arrhenius to non-Arrhenius transition	6
Molecular insight into the structure and dynamics of LiTf2N/deep eutectic solvent: an electrolyte for Li-ion batteries	6
Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells	6
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	6
Mechanical properties and thermal properties of multilayer carbon nanotube: a coarse-grained model	6
Isotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation	6
A molecular dynamic simulation-based study on nanoscale friction stir welding between copper and aluminium	6
Development of embedded-atom method (EAM) potential for Palladium–Barium alloy	6
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses	6
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	6
Ion exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic simulations	6
Comprehensive molecular docking and molecular dynamics simulation study of unmodified and modified cyclodextrins: erlotinib inclusion complexes	6
Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simula	6
Understanding the role of mTOR-mLst8 binding through coarse-grained simulation approaches	6
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	6
Electronic structure and spectroscopic properties of some low-lying electronic states of neutral and ionic species CN and CN −	5
High directional water transport graphene oxide biphilic stack	5
Thermally induced transformations of methane hydrate clusters	5
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu2P2 compound for superconducting application	5
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate	5
Molecular dynamics simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene	5
Molecular dynamics studies on removal of arsenic ions from aqueous solution using functionalised single–layered graphene sheet	5
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method	5
Mechanical properties and liquid oxygen compatibility of nano-silica and graphene oxide modified phosphorus-containing epoxy resin	5
Highly selective carbon capture by novel graphene-carbon nanotube hybrids	5
Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study	5
Molecular dynamics study on friction of polymer material polyamide 6 (PA 6)	5
Molecular simulations of interfacial systems: challenges, applications and future perspectives	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
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study	5
Correction	5
DFT Study of adsorption and diffusion of CO 2 on bimetallic surfaces	5
Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier	5
First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)	5
Mechanical properties of N-Graphdiyne (C18N6) under tensile stress: a molecular dynamics study	5
Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation	5
Insights into selectivity of some oxygen containing gases by the CHCl•– anion from molecular simulation	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 study of the adsorption and diffusion mechanisms of lithium dendrite growth	4
Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine	4
Modelling of SARS-CoV-2 spike protein structures at varying pH values	4
Monte Carlo study of magnetic behaviour of single Fe and Ni nanoparticles	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
Hydration characteristics of blood-compatible poly(2-methoxyethyl acrylate) (PMEA) polymer chains at infinite dilution	4
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions	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
Influence of chain stiffness on semiflexible polymer melts in two dimensions via molecular dynamics simulation	4
Molecular dynamics simulation study to investigate electrical properties of plumbene	4
Temperature evolution in abandoned mines and the effect on gas adsorption properties of residual coal	4
Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation	4
Thermal conductivity of pure silicon oxycarbide glass predicted from Wigner transport theory	4
Effect of Si segregation at grain boundaries on the mechanical behaviours of ageing Al metallization layer in insulated gate bipolar transistor module	4
Influence mechanism of Nano-Fe2O3 on amorphous carbon graphitisation in molecular view via ReaxFF MD simulation	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
Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain	4
Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications	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	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
Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions	4
Elucidation of significant regulatory proteins in the JNK pathway modulated by truncated pardaxin, PC6 through molecular dynamic simulation	4
A molecular dynamics simulation on tunable and self-healing epoxy-polyimine network based on imine bond exchange reactions	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
Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na 2 SO 4	4
Melting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic study	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
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