Molecular Simulation

Article	Citations
A review of advancements in coarse-grained molecular dynamics simulations	98
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far	83
COMPASS III: automated fitting workflows and extension to ionic liquids	79
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study	62
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform	46
Molecular dynamics simulations of the effect of temperature and strain rate on mechanical properties of graphene–epoxy nanocomposites	46
Recent advances in the continuous fractional component Monte Carlo methodology	37
Materials Studio 20th anniversary	31
The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study	31
Machine learning and descriptor selection for the computational discovery of metal-organic frameworks	29
Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations	27
Solvent-free grindstone synthesis of four new (E)-7-(arylidene)-indanones and their structural, spectroscopic and quantum chemical study: a comprehensive theoretical and experimental exploratio	23
Monte Carlo simulations of hydrogen adsorption in fullerene pillared graphene nanocomposites	22
T cell epitope designing for dengue peptide vaccine using docking and molecular simulation studies	20
Ab initio study of N-doped graphene oxide (NDGO) as a promising anode material for Li-ion rechargeable battery	20
In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors	18
A molecular docking and dynamic approach to screen inhibitors against ZnuA1 ofCandidatusLiberibacter asiaticus	18
Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges	17
Adaptive steered molecular dynamics of biomolecules	16
Study of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigation	16
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach	16
Dimethyl and ethyl methyl ether adsorption studies on β-antimonene nanosheets – a first-principles study	16
Reactive molecular dynamics simulation on the structure characteristics and tensile properties of calcium silicate hydrate at various temperatures and strain rates	15
A synergic effect of CNT/Al2O3 reinforcements on multiscale epoxy-based glass fiber composite: fabrication and molecular dynamics modeling	15
Thermal conductivity and mechanical properties of graphene-like BC2, BC3 and B4C3	15

Understanding the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of g-C3N4: a theoretical study	15
Understanding lithium transport in SEI films: a nonequilibrium molecular dynamics simulation	14
Acetaminophen and mepirizole molecular adsorption studies on novel ζ – phosphorene nanotube based on first-principles investigation	14
In silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach	14
Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method	13
Spectroscopic, quantum chemical and molecular docking studies on 2,4-dimethoxy-1,3,5-triazine: a potent inhibitor of protein kinase CK2 for the development of breast cancer drug	13
PoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions	13
A study of the microscopic interaction mechanism of styrene–butadiene-styrene modified asphalt based on density functional theory	13
Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised	12
Molecular modelling of antiproliferative inhibitors based on SMILES descriptors using Monte-Carlo method, docking, MD simulations and ADME/Tox studies	12
Molecular simulations of interfacial systems: challenges, applications and future perspectives	12
Compatibility and high temperature performance of recycled polyethylene modified asphalt using molecular simulations	12
Novel potential inhibitor discovery against tyrosyl-tRNA synthetase from Staphylococcus aureus by virtual screening, molecular dynamics, MMPBSA and QMMM simulations	12
A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water	11
Theoretical insights about inhibition efficiencies of some 8-Hydroxyqionoline derivatives against the corrosion of mild steel	11
Enhanced charge transport properties in heteroatomic (NH, O, Se) analogs of benzotrithiophene (BTT) isomers: a DFT insight	11
Virtual screening, ADME study, and molecular dynamic simulation of chalcone and flavone derivatives as 5-Lipoxygenase (5-LO) inhibitor	11
Theoretical studies of Thiazolyl-Pyrazoline derivatives as promising drugs against malaria by QSAR modelling combined with molecular docking and molecular dynamics simulation	10
Index of ideality of correlation and correlation contradiction index: a confluent perusal on acetylcholinesterase inhibitors	10
An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19	10
Application of magnetic electrospun polyvinyl alcohol/collagen nanofibres for drug delivery systems	10
Temperature and molecular crowding effects on the sensitivity of T30695 aptamer toward Pb2+ion: a joint molecular dynamics simulation and experimental study	9
A ReaxFF molecular dynamics study on the mechanism and the typical pyrolysis gases in the pyrolysis process of Longkou oil shale kerogen	9
Revealing the role of hydrogen bonding in polyurea with multiscale simulations	9
Estimation of improvement in elastic moduli for functionalised defective graphene-based thermoplastic polyurethane nanocomposites: a molecular dynamics approach	9
Temperature and its control in molecular dynamics simulations	9
Computational screening of metal–organic framework structures for separation of propane/propene mixture	9
Effect of annealing temperature on photoluminescence spectra, gap states using different models and optical dispersion parameters in copper-doped ZnO films	9
Identification of promising compounds from curry tree with cyclooxygenase inhibitory potential using a combination of machine learning, molecular docking, dynamics simulations and binding free energy	9
Computational binding study with α7 nicotinic acetylcholine receptor of Anvylic-3288: an allosteric modulator	8
The importance of reference frame for pressure at the liquid–vapour interface	8
A review of recent advances in computational and experimental analysis of first adsorbed water layer on solid substrate	8
Coadsorption of Na+ and H2O on the surface of hydroxylated silica	8
Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2	8
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	8
Avoiding non-equilibrium effects in adaptive biasing force calculations	8
Structural geometry, electronic structure, thermo-electronic and optical properties of GaCuO2 and GaCu0.94Fe0.06O2: a first principle approach of three DFT	8
Quantum chemistry simulation of the electronic properties in [Au(NH3)2]NO3 and [Au(NCH)2][AuCl4] extended unsupported complexes	8
Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses	8
Synthesis of 5, 6-diaroylisoindoline-1, 3-dione and computational approaches for investigation on structural and mechanistic insights by DFT	8
Study of the aggregation behaviour of three primary reactive dyes via molecular dynamics simulations	8
A DFT study on the adsorption of SO2 on Alx-C2N (x = 1, 2) monolayer	8
Scaling for rectification of bipolar nanopores as a function of a modified Dukhin number: the case of 1:1 electrolytes	8
A simulation on the graphyne and its inorganic BN-like nanosheets as anode materials for Ca-ion batteries	8
Dehydration of acetic acid using layered graphene oxide (GO) membrane through forward osmosis (FO) process: a molecular dynamics study	7
Flat-histogram extrapolation as a useful tool in the age of big data	7
Lithium and sodium ion binding in nanostructured carbon composites	7
Diffusion and reinforcement mechanism study of the effect of styrene/butadiene ratio on the high-temperature property of asphalt using molecular dynamics simulation	7
Multi-scale evaluation of the mechanical properties of asphalt mortar under different aging conditions	7
Effects of Ag-decoration on the adsorption and detection of toxic OF2 gas on a GaN nanotube	7

Effects of poly-sulfide regenerant on the rejuvenated performance of SBS modified asphalt-binder	7
Structure-based virtual screening, ADMET profiling, and molecular dynamics simulation studies on HIV-1 protease for identification of active phytocompounds as potential anti-HIV agents	7
How to calculate pH-dependent binding rates for receptor–ligand systems based on thermodynamic simulations with different binding motifs	7
Unsupervised machine learning methods for polymer nanocomposites data via molecular dynamics simulation	7
Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications	7
Thermo-mechanical properties of different structures of BC2N	7
Computational and molecular dynamics simulation approach to analyze the impactof XPD gene mutation on protein stability and function	7
Molecular dynamics simulation on structure evolution of silica glass in nano-cutting at high temperature	7
Modelling natural dye molecules lawsone and purpurin in different solvents for DSSC applications: a DFT and TD-DFT study	7
Predicting the efficiency of polyethylene glycol-functionalised graphene in delivery of temozolomide anticancer drug and investigating the effect of pH on the drug release process: DFT and free energy	7
Mechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations	7
Tensile properties of hydrogenated hybrid graphene–hexagonal boron nitride nanosheets: a reactive force field study	6
Monte Carlo simulation and theoretical calculation of the thermodynamic properties of binary hard-core Lennard-Jones fluid mixtures	6
Molecular interaction studies of thymol via molecular dynamic simulations and free energy calculations using multi-target approach against Aedes aegypti proteome to decipher its role as mosquit	6
The impact of the thermostats on the non-equilibrium computer simulations of the interfacial thermal conductance	6
Investigation of the thermal conductivity of tetrabenzo[8]circulene (TB8C) by molecular dynamics simulation	6
Molecular simulation and experimental analysis on co-aging behaviors of SBS modifier and asphalt in SBS-modified asphalt	6
Effect of oxygen-containing functional groups of layered graphene oxide membrane on the removal of amoxicillin: a molecular dynamics study	6
Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors	6
Rheological behaviour of shear thickening fluid of graphene oxide and SiO2 polyethylene glycol 400-based fluid with molecular dynamic simulation	6
Free energy profiles of adsorption of surfactant micelles at metal-water interfaces	6
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	6
Static isotropic pressure induced ultra-wide band gap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: ab initio calculation	6
Assessment of sulfobutylether-beta-cyclodextrin as a promising Fluorometholone molecule container: DFT, Docking, Molecular dynamics and MM-PBSA free energy calculations	6
Inverse design of compression-induced solid – solid transitions in colloids	6
The interface characteristics of TiN(100)/MgO(100) multilayer on oxidized Si(100) substrate via first-principle calculations and experimental investigation	6
Probing the flexibility of Zika virus envelope protein DIII epitopes using molecular dynamics simulations	6
A combined molecular docking and molecular dynamics simulation approach to probing the host–guest interactions of Ataluren with natural and modified cyclodextrins	6
Molecular simulation of thermoset curing: application to 3D printing materials	6
Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation	6
Detonation response mechanism of shocked LLM-105 using ReaxFF-lg and MSST	6
Removal and transformation mechanisms of nitrogen and sulfur in petcoke supercritical water gasification via ReaxFF simulation	6
Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal Cancer	6
In-silico analysis of deleterious single nucleotide polymorphisms of PNMT gene	6
Motion of a tumour cell under the blood flow at low Reynolds number in a curved microvessel	6
Molecular-weight dependence of simulated glass transition temperature for isolated poly(ethylene oxide) chain	6
Molecular dynamics simulations of nanoindentation – the importance of force field choice on the predicted elastic modulus of FCC aluminum	6
In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2	6
Mathematical and computational models of RNA nanoclusters and their applications in data-driven environments	6
RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models	6
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions	5
Thermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracy	5
Transformation mechanism of carbamic acid elimination and hydrolysis reaction in microbial self-healing concrete	5
Virtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations	5
Local structure in lithium chloride solution: a Monte-Carlo simulation study	5
Thermal conductivity of perfect and defective carbon nanotubes functionalized with carbene: a molecular dynamics study	5
DFT study of gas adsorbing and electronic properties of unsaturated nanoporous graphene	5
First-principles investigation of the structure and electronic properties of graphene toward Li adsorption	5
Modified clustering algorithm for molecular simulation	5
First principle study on the mechanical response of ZrC and ZrN at high-pressure conditions: anisotropy perspective	5
Molecular mechanism of thermal sensitization effect of potential materials for microwave hyperthermia	5
Molecular modelling study on pyrrolo[2,3-b]pyridine derivatives as c-Met kinase inhibitors: a combined approach using molecular docking, 3D-QSAR modelling and molecular dynamics simulation	5
In silico analysis: structural insights about inter-protofilaments interactions for α-synuclein (50–57) fibrils and its familial mutation	5
Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study	5
Computational study on the effect of steric hindrance in functionalised Zr-based metal-organic frameworks on hydrocarbon storage and separation	5
Computational study of nanoscale mechanical properties of Fe–Cr–Ni alloy	5
Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parameters	5
Modelling and structural investigation of a new DNA Origami based flexible bio-nano joint	5
Simulating a heteroatomic CBN fullerene-like nanocage towards the drug delivery of fluorouracil	5
Combustion chemistry of n-heptane/ethanol blends: a ReaxFF study	5
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu2P2 compound for superconducting application	5
Effect of water medium on material removal and sub-surface defect evolution in nano-cutting of single-crystal γ-TiAl alloy	5
Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation	5
Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface	4
Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation	4
Identifying and estimating bias in overlap-sampling free-energy calculations	4
Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation	4
Molecular dynamics simulations of performance degradation of cellulose nanofibers (CNFs) under hygrothermal environments	4
Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume	4
Design of new pincer fullerene ligands thorough [2+3] cycloaddition of the azomethine ylides to fullerene cage: a DFT study	4
Structural dynamics of Rhipicephalus microplus serpin-3	4
Molecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations	4
Aging resistance of polyurethane/graphene oxide composite modified asphalt: performance evaluation and molecular dynamics simulation	4
Conformational and intermolecular structure of stereoregular isomers of poly(acrylic acid) (PAA) and Na+-poly(acrylate) polyelectrolyte (Na+-PAA) in dilute aqueous solution: a mo	4
Solubility analysis of nano particles, cellulose crystalline region and cellulose molecule, and the impact study of crystalline region on properties of cellulose insulating paper	4
A first principles study of adsorption of hydrazine on C20, C40 and C60 fullerene nanoclusters	4
Molecular dynamics simulations reveal the mechanism of the interactions between the inhibitors and SIRT2 at atom level	4
Where is the hydrodynamic limit?	4
Optical properties enhancement of buckled Bismuthene in mid-infrared region: a theoretical first-principle study	4
Hole transport nature exploration of 4,4-Difluoro-8-(C4H3X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) systems	4

Adsorption of organic compounds at the surface of Enceladus’ ice grains. A grand canonical Monte Carlo simulation study	4
Investigating the binding affinities of fructose and galactose to human serum albumin: simulation studies	4
Mechanical properties of MoS2 nanotubes under tension: a molecular dynamics study	4
Molecular dynamics perspective of condensation over a hybrid wetting surface	4
Structural based investigation of novel pyrazole-thiazole Hybrids as dual CDK-1 and CDK-2 inhibitors for cancer chemotherapy	4
On the distance between A and B in molecular configuration space	4
Considerations when calculating the mechanical properties of single crystals and bulk polycrystals from molecular dynamics simulations	4
Decomposition mechanism of HCOOH on Pt/WC(0001) surfaces: a density functional theory study	4
The metric resolvability and topological characterisation of some molecules in H1N1 antiviral drugs	4
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications	4
Detection of NOx and COx (x = 1, 2) molecules with T4,4,4-graphyne: a density functional theory study	4
DFT simulation of barrier heights, infrared and Raman spectra, and investigation of vibrational characteristics of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide and its N-methyl v	4
Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential	4
Coherency spectral analysis of interfacial water at TiO2 surfaces	4
Conformational fingerprints in the modelling performance of MIA-QSAR: a case for SARS-CoV protease inhibitors	4
Correlation between the fouling of different crystal calcium carbonate and Fe2O3 corrosion on heat exchanger surface	4
Molecular dynamics simulation of the interfacial properties of methane-water and methane-brine systems	4
Effect of transverse dissipative particle dynamics on dynamic properties of nanometer-thick liquid films on solid surfaces	4
Molecular simulation of CH4 and CO2 adsorption in shale organic nanopores	3
Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer	3
The effect of surface wrinkles on the properties of water in graphene slit pores	3
Dissipative particle dynamics simulations of end-cross-linked nanogels	3
Investigation on the electrical and optical properties of forsterite Mg2SiO4 under pressure up to 30 GPa	3
Molecular dynamics simulations of the hydrogen embrittlement base case: atomic hydrogen in a defect free single crystal	3
Effects of tool rake angle and workpiece surface roughness on nanocutting of cu investigated using Multiscale simulation	3
A ReaxFF molecular dynamics study on the hydropyrolysis process of Huadian oil shale kerogen	3
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line	3
Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study	3
Development of coarse-grained potential of silica species	3
Nano-CaCO3 enhances PVA fiber-matrix interfacial properties: an experimental and molecular dynamics study	3
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study	3
Molecular dynamics simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene	3
Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation	3
Application of T4,4,4-graphyne for anode of Na-ion battery: first principle theoretical study	3
Enhancing the mechanical properties of calcium silicate hydrate by engineering graphene oxide structures via molecular dynamics simulations	3
Effects of AgTi3 intermetallic on suppression of Ag agglomeration: a theoretical study	3
Molecular simulation of water adsorption on hydrophilic and hydrophobic surfaces of silicon: IR-spectral explorations	3
Crystallisation competition between cubic and hexagonal ice structures: molecular-dynamics insight	3
Solvation structures of Na+Cl−ion pair in DMF-water and DMF-methanol mixtures	3
Novel inhibitors design through structural investigations and simulation studies for human PKMTs (SMYD2) involved in cancer	3
Mechanical properties of nanocrystalline aluminium: a molecular dynamics investigation	3
Structural, optical and electronic properties of ZnAg2GeTe4 and ZnAg2Ge0.93Fe0.07Te4 photocatalyst: a first principle approach	3
First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)	3
Porous material adsorbents ZIF-8, ZIF-67, Co/Zn-ZIF and MIL-127(Fe) for separation of H 2 S from a H 2 S/CH 4	3
Layer-based thermal migration of an ionic liquid nano-droplet on a graphene surface: a molecular dynamics study	3
Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study	3
Tensile deformation behaviours of polycrystalline Cu80Ni20 alloy: insights from molecular dynamics simulations	3
Study of mangal based naphthoquinone derivatives anticancer potential towards chemo-resistance related Never in mitosis gene A-related kinase 2-Insilico approach	3
Effects of Langevin friction and time steps in the molecular dynamics simulation of nanoindentation	3
Evaluation of catalytic and adsorption activity of iron nanoparticles greenly prepared under different conditions: Box–Behnken design	3
On the synergistic effect of asphaltene and surfactant to reduce n-dodecane–water interfacial tension: insights from molecular dynamics simulations	3
Effect of vacancy defects on the thermal transport of β-Ga2O3	3
Microsolvation of phenol in water: structures, hydration free energy and enthalpy	3
Influence mechanism of Nano-Fe2O3 on amorphous carbon graphitisation in molecular view via ReaxFF MD simulation	3
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy	3
Monte-Carlo determination of adiabatic compressibility of hard spheres	3
Molecular insight into the structure and dynamics of LiTf2N/deep eutectic solvent: an electrolyte for Li-ion batteries	3
Study of the prostate-specific antigen–aptamer stability in the PSA–aptamer-single wall carbon nanotube assembly by docking and molecular dynamics simulation	3
A synergistic multitargeted of BET and HDAC: an intra-molecular mechanism of communication in treatment of Waldenström macroglobulinemia	3
Improved cutoff functions for short-range potentials and the Wolf summation	3
Evaluation of CO2 absorption and stripping process for primary and secondary amines	3
Multiscale computational prediction of β-sheet peptide self-assembly morphology	3
Nucleation and relaxation processes in weak solutions: molecular dynamics simulation	3
Desensitising effect of water film on initial decomposition of HMX crystal under nano-cutting conditions by ReaxFF MD simulations	3
Electronic properties of (TiO2)33 nanocrystals with nitrogen impurities at different facets: a DFT study	3
First-principles characterisation and comparison of clean, hydrated, and defect α-Al2O3 and α-Fe2O3 (110) surfaces	3
Orientation-dependent electrostatic interaction between inverse patchy colloids	3
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces	3
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	3
Substituent effects on detonation properties and stability of energetic dipicrylamine derivatives from a theoretical study	3
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	3
Effects of orientation and twin boundary spacing on the mechanical behaviour of γ-TiAl alloy	3
Axial strain effect on translational motion property of carbon nanotube thermal actuator	2
Effect of nanostructure on explosive boiling of thin liquid water film on a hot copper surface: a molecular dynamics study	2
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses	2
Effect of aluminium nanoparticles on rheology of AP based composite propellant: experimental study and mathematical modelling	2
In silico study on pH-based alanine scanning of Phylloseptin-2 helps determine potential mutant sites for futuristic therapeutic analogues	2
Novel allosteric inhibitor to target drug resistance in EGFR mutant: molecular modelling and free energy approach	2
D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis	2
Single-molecule thermoelectric properties susceptibility to environment molecules	2
Reactive molecular dynamics simulation in the early stage of naphthalene carbonisation	2
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	2
In Silico study and design of some new potent threonine tyrosine kinase inhibitors using molecular docking simulation	2
The collapse of polyelectrolyte brushes made of 4-arm stars mediated by trivalent salt counterions	2
Designed complexes based on betanidin and L0 Dyes for DSSCs: thermodynamic and optoelectronic properties from DFT study	2
A molecular dynamics simulation on tunable and self-healing epoxy-polyimine network based on imine bond exchange reactions	2
The influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb–Sn liquid mixtures using molecular dynamics simulations	2
First principle investigation of new metal-free organic dye molecular for DSSCs: effects of π-conjugated groups	2
The effect of anion exchange on the electronic and optical properties of vacancy ordered double perovskites K2PdX6 (X = Cl, Br, I) using first principle calculations	2
Relaxation dynamics in lattice reverse Monte Carlo	2
Molecular dynamics simulation of human urea transporter B	2
Influence of gas aggregation on water-solid interface: molecular simulation	2
Mechanistic evidence from classical molecular dynamics and metadynamics revealed the mechanism of resistance to 4-hydroxy tamoxifen in estrogen receptor alpha Y537S mutant	2
Electronic and optical properties of biphenylene under pressure: first-principles calculations	2
Molecular understanding of the LCST phase behaviour of P(MEO2MA-b-OEGMA) block copolymers	2