Molecular Simulation

Article	Citations
Models of topological barriers and molecular motors of bacterial DNA	169
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	83
Effects of atomic oxygen on the friction properties of MoS 2 films by using ReaxFF molecular dynamics simulation	51
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	49
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	49
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	42
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	34
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	33
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	29
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	27
A comparison of molecular dynamics chemical reaction heuristics applied to crosslink formation	27
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches	25
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	22
Molecular dynamics simulation of a convergent–divergent nozzle – a nanoscale perspective	20
GTKNet: a transformer-based graph neural network for predicting molecular properties with KAN and multi-head attention	19
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour	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
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
Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies	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 simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions	16
Influence of charge on conformations, inter-molecular structure and thermodynamics of symmetric polystyrene- block -polymethacrylic acid (PS- b	16

Molecular dynamics investigation of the interaction between volatile organic compounds and deep eutectic solvents	16
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells	15
Investigation of translation initiation factor through protein–protein interactions and molecular dynamics approaches	15
Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses	14
Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke	14
Study on tribological properties of polyamide 66 in different states based on molecular dynamics simulation	13
Investigation of Aquaporin-2 and its mutants with molecular dynamics simulations	13
Calix-like molecules with outstanding optical properties designed based on the Aza-BODIPY molecule: a DFT study	13
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	13
DPD simulation of the reciprocating translocation behaviour of polymer chain in a microchannel under variable external force	12
In Silico evaluation of hyaluronic acid nanoparticle stability and drug encapsulation using molecular dynamics simulations	12
Frictional behaviour of silicon carbide (SiC) at the nanoscale using molecular dynamics (MD) simulations	12
A combinatorial machine-learning-driven approach for predicting glass transition temperature based on numerous molecular descriptors	12
Reactive molecular dynamics simulations of the intra- and intermolecular reactions of hydrogen-abstracted polyethylene chains	11
Transferability and expansion of the clayNN model	11
Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys	10
Comparison of the unbinding process of RBD-ACE2 complex between SARS-CoV-2 variants (Delta, delta plus, and Lambda): A steered molecular dynamics simulation	10
Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes	10
The physicochemical properties of the CeF3 – FLiNaK molten mixture: an in silico study	10
Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations	10
Understanding the interaction in cellulose–chitosan composite and its adsorption ability for Nickel (II): a theoretical investigation	10
Molecular dynamics simulation of diamond tool cutting: temperature, stress, and tool integrity analysis	10
Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures	10
Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study	10
Molecular dynamic simulations of deformation behaviour of blended polyethylene	10
Molecular dynamics insights into the effect of KH560 grafting density on the interfacial reinforcement mechanisms of carbon black in vulcanised natural rubber	9
Molecular insights of poly (benzyl acrylate) in ionic liquid–water mixture using all atom molecular dynamics simulations	9
Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study	9
Molecular dynamics analysis of high-spatial-resolution diffusion properties of a liquid near a solid–liquid interface	9
Exploring the influence of water molecules on modulating the functional dynamics of amicyanin: a computational investigation	9
The molecular level study of the fate of the CH3CH2C(O)OCH(O)CH3 radical derived from ethyl propionate	9
In-silico and in-vitro identification of triazole based compounds as potential EGFR inhibitors targeting lung cancer	8
Novel quinoline–imidazole derivatives as inhibitors of Mycobacterium tuberculosis : an integrated approach combining molecular dynamics and in-vitro studies	8
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	8
Structural phase transformation and oxygen packing fraction in amorphous SiO 2	8
Fusion features of monocomponent parts in Janus-like nanoscale clusters under impacts of low- and ultra-low-energy Ar 13 and Ar projectiles	8
DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds	8
C-S-H model evolution and its interface behaviour based on molecular dynamics method	8
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line	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
Ion exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic simulations	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
Quantifying the impact of interatomic potentials on silicon fracture simulations using unified mode-I test platforms	7
Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories	7
A molecular dynamic simulation-based study on nanoscale friction stir welding between copper and aluminium	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
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study	7
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
Effect of hydrogen on dislocation dynamics and vacancy formation in Fe-C systems: insights into fracture mechanisms from molecular dynamics simulations	6
Development of embedded-atom method (EAM) potential for Palladium–Barium alloy	6
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	6
High strain rate molecular dynamics simulations of pre-existing edge dislocation in Al, Cu and Ni: Arrhenius to non-Arrhenius transition	6
Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells	6
Computational spectroscopic and NLO activity studies ON 2-amino-4,6 dimethylpyrimidine, 2-amino benzoic acid and the effect of substituent groups	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 study on friction of polymer material polyamide 6 (PA 6)	5
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study	5
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	5
Twin-type dependent deformation mechanism in nano-twinned titanium: a molecular dynamics simulation study	5
Deciphering thrombosis mechanisms: how stent implantation strategies shape outcomes through particle dynamics and experiments	5
Mechanical properties and liquid oxygen compatibility of nano-silica and graphene oxide modified phosphorus-containing epoxy resin	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
Enhancing thermal conductivity in epoxy composites: insights from nanodiamond filler spatial configuration and chain linking	5
Molecular dynamics studies on removal of arsenic ions from aqueous solution using functionalised single–layered graphene sheet	5
Mechanical properties of N-Graphdiyne (C18N6) under tensile stress: a molecular dynamics study	5
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	5
Comprehensive molecular docking and molecular dynamics simulation study of unmodified and modified cyclodextrins: erlotinib inclusion complexes	5
Network pharmacology and structure-based analysis of Baicalein, berberine, and rosmarinic acid as multi-gene modulators of neuroinflammation and apoptosis in syringomyelia	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
Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier	5
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate	5
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method	5
Elucidating Hsp90α/β selectivity mechanisms via computer-aided drug design	5
Assessing density equilibration in confined Liquid–Liquid interfaces	5
In silico screening, ADMET analysis, MD simulations, and MM/PBSA binding free energy identify new inhibitor molecules for viroporin E	5
Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations	5
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions	4
The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?*	4
CHARMM/UA surfactant force field based on solubility	4
Temperature evolution in abandoned mines and the effect on gas adsorption properties of residual coal	4
Electronic structure and spectroscopic properties of some low-lying electronic states of neutral and ionic species CN and CN −	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
Nanoscale investigation on liquid bridge behaviours of clay minerals: a MD study	4
Molecular dynamics simulations and structural bioinformatics of bacterial integral alpha-helical membrane enzymes and their AlphaFold2-predicted water-soluble QTY analogues	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
Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na 2 SO 4	4
Comparison of the effect of fluorinated aliphatic and aromatic amino acids on stability at a solvent-exposed position of a globular protein	4
Growth rate, defect formation, and interface temperature in the solidification of pure metals: a comparative study of Ni, Cu, Al and Ag	4
Thermally induced transformations of methane hydrate clusters	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
Molecular dynamics simulation study to investigate electrical properties of plumbene	4
Elucidating the conformational change of dengue envelope protein using the Markov state model	4
Methylation of graphene (pristine and S-doped) by carcinogenic methane diazonium ion: a DFT study	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
Insights into selectivity of some oxygen containing gases by the CHCl•– anion from molecular simulation	4
Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions	4
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu2P2 compound for superconducting application	4
Elucidation of significant regulatory proteins in the JNK pathway modulated by truncated pardaxin, PC6 through molecular dynamic simulation	3
Hydration characteristics of blood-compatible poly(2-methoxyethyl acrylate) (PMEA) polymer chains at infinite dilution	3
Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation	3
Odorant capture-and-release in polymer cavities: Implications for red wine aroma from simulations on model wine solutions	3
Evolution of phase diagrams of polymer adsorption over attractive surfaces as a function of flexibility and solvent quality	3
Solvation-free energy of uncharged and charged water-soluble synthetic polymer using adaptive Poisson-Boltzmann solver: poly(acrylic acid)	3
NiTi shape memory alloys under nanoindentation with different atomic compositions	3
In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease	3
Computational and in vitro targeting of HUVECs by ARA-Linker-TGFαL3 through VEGFR2	3
Monte Carlo study of magnetic behaviour of single Fe and Ni nanoparticles	3
Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation	3
A molecular dynamics simulation on tunable and self-healing epoxy-polyimine network based on imine bond exchange reactions	3
In-silico investigation of acetic acid extraction from aqueous solution using hydrophobic ionic liquids: a molecular dynamics simulation and COSMO-SAC approach	3
On the applicability of the Stokes–Einstein relation for concentrated aqueous carbohydrate solutions	3
Auto-calibration strategy for the equilibration phase of Gibbs ensemble Monte Carlo simulations	3
Water splitting and hydrogen evolution from the reaction of UO molecule with n H 2 O (	3
In silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach	3
Impact of ethylene glycol on ions influencing corrosion in pores between iron oxide and calcium carbonate	3
Molecular dynamics study of structure and mass transport at liquid n -Eicosane/hBN interfaces	3
First-principles study of the adsorption and diffusion mechanisms of lithium dendrite growth	3
Properties of waste vegetable oil recycled asphalt-binder: a molecular simulation study	3
A comprehensive theoretical investigation on the thiophene hydrodesulphurisation mechanism over sulphided Co–Mo catalysts supported by ZSM-5, FAU, Beta and MCM-22 zeolites	3
Modelling of SARS-CoV-2 spike protein structures at varying pH values	3
Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation	3
Effect of Si segregation at grain boundaries on the mechanical behaviours of ageing Al metallization layer in insulated gate bipolar transistor module	3
Electric field and mechanical stretching-induced structural ordering and enhanced thermal conductivity in epoxy resin	3
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach	3

Structural and dynamical insights revealed the disaccharide glycosylation in vitamin D-binding protein (VDBP) enhances the vitamin D-binding stability	3
Thermal conductivity of pure silicon oxycarbide glass predicted from Wigner transport theory	3
Reactive force field (ReaxFF) molecular dynamics simulations and graph neural networks (GNN) prediction on antioxidant mechanisms of phenolic antioxidants in TMPTO lubricating oil	2
Influence of hierarchical structure on deformation characteristics and mechanical response of nanotwinned copper	2
Predicting optimal chain lengths in atomistic simulations of solvated polymers	2
Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye	2
Exploring the anti-amyloid potential of salvianolic acid A against the ALS-associated mutant SOD1: insights from molecular docking and molecular dynamic simulations	2
Vibrational, theoretical characterisation and In Silico investigation of Norcinnamolaurine: a natural lead for inhibiting AURKA and overcoming immune evasion in Triple-N	2
Molecular simulation and experimental analysis on co-aging behaviors of SBS modifier and asphalt in SBS-modified asphalt	2
Unravelling the structural and dynamical properties of concentrated aqueous ammonium nitrate solutions: MD simulation studies	2
Intrinsic mechanism of improving the anti-oxidation activity by increasing the molecular weight via alkyl chain grafted on p -phenylenediamine-based structure	2
Study on the mechanical properties of gradient grains based on molecular dynamics	2
Molecular docking and molecular dynamics simulation studies reveal repurposing I-Motif ligand as a promising protease inhibitor against SARS-CoV-2 variants	2
Computational investigation on the anti-tuberculosis potential of novel thiazinane derivatives	2
Rational design of non-noble-metal-based alloy catalysts for hydrogen activation: a density functional theory study	2
Thermodynamic properties of fluids with the spherical Carra-Konowalow potential	2
Structural, electronic and mechanical properties of alkali metal borates containing B 4 O 9 polyanions: ab initio	2
Study on the microscopic mechanism of oil displacement by modified nanoparticles based on molecular dynamics	2
Solvation structure, dynamics and vibrational map of water molecules in the vicinity of N-heterocyclic aromatic molecules	2
The metric resolvability and topological characterisation of some molecules in H1N1 antiviral drugs	2
Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene	2
Investigation of the effects of model size, coarse-grained mapping scheme and nanoreinforcement on improvement of tribo-mechanical performance of Gr and CNT based PTFE polymer nanocomposites by MD sim	2
Virtual screening of secondary metabolites from the African natural products database against Plasmodium falciparum : an integrated docking, MM-GBSA, and	2
Probing protein assemblies at the molecular level to understand force-induced conformational changes and interaction dynamics	2
Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia	2
Atomic-scale mechanisms of functional groups effect on interfacial mechanical properties of neutral polymeric bonding agents	2
Quantum mechanical survey on the electronic sensitivity of aluminium phosphide monolayer toward halogen gases	2
Screening of DNMT3A inhibitors from phytochemicals using molecular docking and molecular dynamics simulation for their anti-cancer potential	2
Hydrogen adsorption and electronic modulation in TMPc monolayers via first-principles calculations	2
A coarse-grained simulation insight of the adsorption process of mixed collector at low-rank coal/water interface	2
Insight into the structural requirements of antimicrobial peptides by multiple validated 3D-QSAR approaches	2
Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: an in vitro and in silico	2
The identification of the generalised Maxwell fluid for n -hexadecane liquids via non-equilibrium molecular dynamics simulations	2
Atomistic study of adhesion of PU/PTFE coating on aluminium oxide surface	2
Effects of lattice orientation and defect degree on Si/Al solid interfacial structure and thermal resistance	2
Statement of Retraction: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study	2
First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O	2
First principles computation of insulator–semiconductor–metal transition and its impact on structural, elastic, mechanical, anisotropic and optical properties of CsSrF3 under systematic sta	2
Hexa-Penta nanobelt: a novel stable structure with potential optical application	2
RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models	2
High-throughput GCMC simulation study on helium purification from CH 4 /N 2 /He mixture in pure si	2
Dynamics of aromatic crosslinked hydrocarbons’ association and dissociation	2
Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation	2
Online and desktop graphical user interfaces for xtb programme from atomistica.online platform	2
Size effects on dislocation starvation in Cu nanopillars: a molecular dynamic simulations study	2
Modelling and simulation study of the influence of size and surface functionality on the stability of PEG-functionalised AgNPs	2
A multiscale in silico approach to impede the interaction between Dengue NS1 and Human RPL18, aiming to suppress the Dengue viral translation and proliferation	2
Molecular mechanism of glycosylated IL-1RII counteraction with IL-1RI in regulation of the immune response	2
Molecular dynamics simulations of fluoroethylene carbonate and vinylene carbonate as electrolyte additives for Li-ion batteries	2
Molecular interaction studies of thymol via molecular dynamic simulations and free energy calculations using multi-target approach against Aedes aegypti proteome to deci	2
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform	2
How ractopamine binds to bovine serum albumin at the drug site 1	2
Regioselective amination of 4-methylene-5,7-dinitroquinazoline: a mechanistic consideration on non-conventional N-H—π interactions between amine and ethylene moiety	2
Impact of atomic packing and electronic structure on icosahedral short-range order and glass-forming ability of Zr–Cu metallic glasses	2
Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni2+ in aqueous media	2
Computational studies of valine-induced methane hydrate nucleation: role of hydrophobic and hydrophilic sites	2
A polarisable force field for bio-compatible ionic liquids based on amino acids anions	2
Comparison of coarse-grained models for cis -1,4-polyisoprene-graphite system	2
A mechanistic study of modifiers to improve the aging resistance of asphalt binder based on molecular dynamics simulation	2
Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses	2
Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes	2
Cerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model	2
pH-Dependent conformational stability of SpeB from Thermus thermophilus HB8: insights from molecular dynamics simulation	1
Molecular simulation study on the occurrence mode of water-soluble sodium in slit pores of bituminous coal	1
Nanoindentation simulation study on mechanical properties and microstructure evolution of twin γ-TiAl alloy	1
Plant-based bioactive molecules for targeting of endoribonuclease using steered molecular dynamic simulation approach: a highly conserved therapeutic target against variants of SARS-CoV-2	1
Computational modeling and molecular dynamics studies of methyl sulfonyl acetate derivatives as potent SmTGR inhibitors: insights into binding interactions	1
Molecular dynamics simulation of nanoindentation on nano-twinned FeCoCrNiCu high entropy alloy	1
Effect of twin boundary spacing on the mechanical properties of nano-columnar crystalline Cu-Ni alloy	1
Identification of novel inhibitor against Tribolium castaneum GSTe2: protein modelling, structure-based virtual screening and molecular dynamics simulati	1
Multiscale atomistic insights into interactions between PMMA and environmentally relevant β-blockers in an aqueous environment	1
Engineering promising A-π-D type molecules for efficient organic-based material solar cells	1
Effect of methanol on the pyrolysis behaviour of kerogen by ReaxFF molecular dynamics simulations	1
Fundamental insights of quasi-static strain-induced fracture dynamics in vacancy-defected hexagonal boron nitride: an atomistic approach	1
Atomic-scale study of crack-arresting mechanism in dual-phase crystals with different dislocation density gradients in typical ferrous alloy	1
Lack of interactions of SERMs with Asp351 and Phe404 of the oestrogen receptor alpha correlates with endometrial cancer development in patients	1
Cohesive zone model of asphalt-aggregate interface under compression and shear	1
Electrostatic energy in periodic systems	1
In silico investigation of anisotropy in the mechanism of plastic activities during nanoscratch of nickel: a molecular dynamics study	1
Atomistic insights into the thermo-kinetic regulation of localised nanoindentation deformation in Fe 3 O 4	1
Molecular dynamics simulation study of water dynamics around synthetic polymer chain in aqueous solution: stereo-regular poly(acrylic acid) and poly(methacrylic acid)	1
Artificial intelligence approaches to calculation of reactivity ratios in terpolymerisation reactions, a new case: acrylamide, styrene and maleic anhydride terpolymerisation	1
Molecular interactions of CO2 and CH4 and their adsorption behaviour in kerogens with different grades of maturity	1
Unlocking potent inhibitors for Mycobacterium tuberculosis NaMN adenylyltransferase: a multi-database exploration through integrated structure and ligand-based pharmacop	1
Prediction of high temperature hydrodeoxygenation reaction equilibria of phenol to benzene via reaction ensemble Monte Carlo simulations	1
A comparative Monte Carlo simulation of HDPE synthesis with bimodal molecular weight distribution: evaluating slurry and solution processes using dual-site metallocene catalyst	1
Effect of misalignment of Cu direct bonding on mechanical properties: a molecular dynamics study	1
Mechanical stability and microstructural evolution during torsion in pristine and defect nickel nanowires of different orientations: a molecular dynamics simulation study	1
Collective dynamics of confined nanoparticles in nanochannel flow	1
Structural insights into the novel Parkinson’s-linked R1501W mutation in the Roc domain of leucine-rich repeat kinase 2	1
Photomodulated phase-separation kinetics in block copolymer melts: a DPD simulation study	1
Computational insights into the binding of pimodivir to the mutated PB2 subunit of the influenza A virus	1
Dynamical investigation of Ni n Ag m (n + m = 147, 309, 561) nanoalloys with core–shell orderings	1
Molecular dynamics simulation guided analysis of the interaction between delafloxacin and Staphylococcus aureus gyrase mutants	1
Simulations of the thermodynamic properties of the helium fluid from the state-of-the-art ab initio potentials and their uncertainty estimation	1