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
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	28
Molecular dynamics simulation of structural changes in the LIM2 domain of FHL1 caused by tyrosine mutants	28
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	27
Free energy calculations in associative polymers using molecular dynamics	26
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	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
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
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
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
Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions	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
Theoretical investigation of mixed-metal metal-organic frameworks as H 2 adsorbents: insights from GCMC and DFT simulations	15
Molecular dynamics investigation of the interaction between volatile organic compounds and deep eutectic solvents	15

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
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
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
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
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
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
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 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
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
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
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
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
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
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
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
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
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
Mechanical properties and thermal properties of multilayer carbon nanotube: a coarse-grained model	6
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	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
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	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
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	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
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
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
Methylation of graphene (pristine and S-doped) by carcinogenic methane diazonium ion: a DFT study	4
Hydration characteristics of blood-compatible poly(2-methoxyethyl acrylate) (PMEA) polymer chains at infinite dilution	4
Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation	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
Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain	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
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
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
Molecular dynamics simulation of carbon nanotubes diffusion in water	3
NiTi shape memory alloys under nanoindentation with different atomic compositions	3
Thermophysical properties of liquid (U, Zr)O2 by molecular dynamics	3
Solvation-free energy of uncharged and charged water-soluble synthetic polymer using adaptive Poisson-Boltzmann solver: poly(acrylic acid)	3
Potential detection of C2N2 gas by the pure, Al, and Cu-doped graphynes: a DFT study	3
Impact of atomic packing and electronic structure on icosahedral short-range order and glass-forming ability of Zr–Cu metallic glasses	3
Molecular dynamics study of structure and mass transport at liquid n -Eicosane/hBN interfaces	3
Screening of DNMT3A inhibitors from phytochemicals using molecular docking and molecular dynamics simulation for their anti-cancer potential	3
Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses	3
Structural and dynamical insights revealed the disaccharide glycosylation in vitamin D-binding protein (VDBP) enhances the vitamin D-binding stability	3
Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer	3
In silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach	3
Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes	3
D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis	3
Auto-calibration strategy for the equilibration phase of Gibbs ensemble Monte Carlo simulations	3
Molecular dynamics simulations of the hydrogen embrittlement base case: atomic hydrogen in a defect free single crystal	3
Where is the hydrodynamic limit?	3
Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia	3
Odorant capture-and-release in polymer cavities: Implications for red wine aroma from simulations on model wine solutions	3
Comparison of coarse-grained models for cis -1,4-polyisoprene-graphite system	3
RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models	3
Computational and in vitro targeting of HUVECs by ARA-Linker-TGFαL3 through VEGFR2	3
Cerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model	3
Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation	3
Diffusion and reinforcement mechanism study of the effect of styrene/butadiene ratio on the high-temperature property of asphalt using molecular dynamics simulation	3
Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene	3
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach	3
A synergistic multitargeted of BET and HDAC: an intra-molecular mechanism of communication in treatment of Waldenström macroglobulinemia	3
In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease	3
Hexa-Penta nanobelt: a novel stable structure with potential optical application	3
Evolution of phase diagrams of polymer adsorption over attractive surfaces as a function of flexibility and solvent quality	3
Solubility analysis of nano particles, cellulose crystalline region and cellulose molecule, and the impact study of crystalline region on properties of cellulose insulating paper	3
The metric resolvability and topological characterisation of some molecules in H1N1 antiviral drugs	3
Tensile deformation behaviours of polycrystalline Cu80Ni20 alloy: insights from molecular dynamics simulations	3
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform	2
Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: anin vitroandin silicostudies	2
Atomistic study of adhesion of PU/PTFE coating on aluminium oxide surface	2
Effect of oxygen-containing functional groups of layered graphene oxide membrane on the removal of amoxicillin: a molecular dynamics study	2
Influence of hierarchical structure on deformation characteristics and mechanical response of nanotwinned copper	2
Non-Newtonian shear viscosity of confined water in forsterite nanoslits: insights from molecular dynamics simulations	2
Theoretical study on aggregation-induced emission of new multi-layer 3D chiral molecules	2
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces	2
Modelling multi-scale material growth and erosion under energetic atomic deposition	2
A mechanistic study of modifiers to improve the aging resistance of asphalt binder based on molecular dynamics simulation	2
In silico design of novel anticancer drugs with amino acid and carbohydrate building blocks to inhibit PIM kinases	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
First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O	2
Unravelling the structural and dynamical properties of concentrated aqueous ammonium nitrate solutions: MD simulation studies	2
Could the spanning of NAM-AD subsites by poly (ADP ribose) polymerase inhibitors potentiate their selective inhibitory activity in breast cancer treatment? Insight from biophysical computations	2
Molecular mechanism of glycosylated IL-1RII counteraction with IL-1RI in regulation of the immune response	2
How ractopamine binds to bovine serum albumin at the drug site 1	2
Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni2+ in aqueous media	2
Combining oligomer build-up with alanine scanning to determine the flocculation protein mutants for enhancing oligosaccharide binding	2
Molecular simulation of the (GPx)-like antioxidant activity of ebselen derivatives through machine learning techniques	2
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study	2
Statement of Retraction: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study	2
Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis	2
Interference mechanism of cations on transport of lithium and magnesium inside COF nanofiltration membranes	2
Insight into the structural requirements of antimicrobial peptides by multiple validated 3D-QSAR approaches	2
Effects of the G48M mutant on the dynamics properties and binding mechanism of PR with SQV and ATV	2
Study on the mechanical properties of gradient grains based on molecular dynamics	2
Molecular dynamics simulations of fluoroethylene carbonate and vinylene carbonate as electrolyte additives for Li-ion batteries	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
Atomistic understanding of the anisotropic tensile response and zero-stiffness of carbon honeycomb nanostructure	2
Structural dynamics of Rhipicephalus microplus serpin-3	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
Intrinsic mechanism of improving the anti-oxidation activity by increasing the molecular weight via alkyl chain grafted on p -phenylenediamine-based structure	2
Molecular docking and molecular dynamics simulation studies reveal repurposing I-Motif ligand as a promising protease inhibitor against SARS-CoV-2 variants	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
The identification of the generalised Maxwell fluid for n -hexadecane liquids via non-equilibrium molecular dynamics simulations	2
Molecular simulation and experimental analysis on co-aging behaviors of SBS modifier and asphalt in SBS-modified asphalt	2
Molecular dynamics perspective of condensation over a hybrid wetting surface	2
A polarisable force field for bio-compatible ionic liquids based on amino acids anions	2
Effects of lattice orientation and defect degree on Si/Al solid interfacial structure and thermal resistance	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
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
The effects of potential model of CO2 on its bulk phase properties and adsorption on surfaces and in pores	2
Modelling and simulation study of the influence of size and surface functionality on the stability of PEG-functionalised AgNPs	2
Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method	2
Abrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals fromWithania somnifera: a molecular dynamics study	2
Salt effects on knot dynamics in polyelectrolyte solutions	2
Selection of representative molecules of asphalt aromatics based on principal component analysis and hierarchical clustering	1
Exploring dielectric spectra of polymer through molecular dynamics simulations	1
Dissipative particle dynamics simulation of proposed artificial filament contraction mechanism using variable external force inspired by nature	1
Molecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations	1
The effect of moisture on the adhesion properties at the interface between asphalt and recycled aggregates	1
Revealing the role of hydrogen bonding in polyurea with multiscale simulations	1
Ligand- and structure-based identification of GPER-binding small molecules	1
Molecular dynamics simulation on friction properties of BCC iron strengthened by nanodiamonds	1
Molecular dynamics simulation guided analysis of the interaction between delafloxacin and Staphylococcus aureus gyrase mutants	1
Effects of grain size and zirconium concentration on mechanical properties of nanocrystalline copper grain boundary doping	1
Exploring the carbon dioxide absorption properties of C 40 fullerene: a DFT study on thermodynamic properties and reaction pathways	1
Deciphering the structural and functional impact of Q657L mutation in NLRC4 using computational methods	1