Molecular Simulation

Article	Citations
Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation	101
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	68
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	44
Lasioglossin-1 peptide inhibits binding of spike protein of SARS-CoV-2 to ACE2 receptor: an in silico approach of some bee venom peptides	37
Wearless-nanofrictional law regarding sliding-speed thresholds elucidated by elaborate nonequilibrium molecular dynamics study	28
Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association	25
Single-molecule thermoelectric properties susceptibility to environment molecules	22
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	21
GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates	20
Analysis of the thermal rectification in silicon structure with triangular holes	20
Models of topological barriers and molecular motors of bacterial DNA	18
Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine	18
Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase	18
Recent developments in molecular simulation	18
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line	17
Development of coarse-grained potential of silica species	16
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	16
Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods	16
Effect of the electric field orientation on the thermal resistance of the solid–liquid interface	16
Fusion features of monocomponent parts in Janus-like nanoscale clusters under impacts of low- and ultra-low-energy Ar 13 and Ar projectiles	15
Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2	15
Structural insights into the novel Parkinson’s-linked R1501W mutation in the Roc domain of leucine-rich repeat kinase 2	15
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications	15
Exploring the molecular level interaction of Xenoestrogen phthalate plasticisers with oestrogen receptor alpha (ERα) Y537S mutant	15
First principle study on the mechanical response of ZrC and ZrN at high-pressure conditions: anisotropy perspective	14

Investigating convective heat transfer coefficient of nanofluid Couette flow in a nanochannel by molecular dynamics simulation	14
A molecular dynamic simulation-based study on nanoscale friction stir welding between copper and aluminium	14
Potential detection of C2N2 gas by the pure, Al, and Cu-doped graphynes: a DFT study	13
Tensile deformation behaviours of polycrystalline Cu80Ni20 alloy: insights from molecular dynamics simulations	13
Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation	13
Breaking barriers in peptide therapeutics: hydrocarbon stapling of Temporin-FL peptide for improved bacterial membrane disruption	12
Computational study of nanoscale mechanical properties of Fe–Cr–Ni alloy	12
NiTi shape memory alloys under nanoindentation with different atomic compositions	12
In silico investigation of anisotropy in the mechanism of plastic activities during nanoscratch of nickel: a molecular dynamics study	12
In silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach	12
Optimisation of silane chemistry with machine learning and molecular dynamics	12
Exploration of anti-tumour inhibitors from colchicine derivatives based on 3D-QSAR, molecular docking and molecular dynamics simulations	11
Laser powder bed fusion sintering mechanism of phenolic resin investigated by ReaxFF molecular dynamics simulations	11
Interfacial thermal resistance calculations for weak solid–liquid atom interactions using equilibrium molecular dynamics	11
Identification of potential inhibitors of Leishmania donovani Sterol 24-C- methyltransferase: in silico and in vitro studies	11
Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parameters	11
Assessing the structural dynamics of the glucose-6-phosphate dehydrogenase dimer interface using molecular dynamics simulation and ligand screening using computer aided drug discovery	10
Effect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation study	10
Two-dimensional core-softened model with water like properties: solvation of non-polar solute	10
Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories	10
Monte Carlo study of magnetic behaviour of single Fe and Ni nanoparticles	10
An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19	9
Laser-assisted graphene layer exfoliation from graphite slab	9
Designed complexes based on betanidin and L0 Dyes for DSSCs: thermodynamic and optoelectronic properties from DFT study	9
Novel allosteric inhibitor to target drug resistance in EGFR mutant: molecular modelling and free energy approach	9
Compatibility and high temperature performance of recycled polyethylene modified asphalt using molecular simulations	9
The influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb–Sn liquid mixtures using molecular dynamics simulations	8
Phonon modes involved in triggering threshold phenomenon characterising sliding-velocity dependence of wearless nanofriction	8
In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease	8
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study	8
Diffusion and reinforcement mechanism study of the effect of styrene/butadiene ratio on the high-temperature property of asphalt using molecular dynamics simulation	8
A theoretical investigation on the hydrodesulphurisation mechanism of hydrogenated thiophene over Cu–Mo-modified FAU zeolite	8
Impact of ethylene glycol on ions influencing corrosion in pores between iron oxide and calcium carbonate	8
Thermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracy	8
Nucleation and relaxation processes in weak solutions: molecular dynamics simulation	8
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	8
Mechanistic evidence from classical molecular dynamics and metadynamics revealed the mechanism of resistance to 4-hydroxy tamoxifen in estrogen receptor alpha Y537S mutant	8
Effect of Si segregation at grain boundaries on the mechanical behaviours of ageing Al metallization layer in insulated gate bipolar transistor module	7
Molecular dynamics and integral equation study of the structure and dynamics of solid and liquid magnesium phosphide	7
Computational and in vitro targeting of HUVECs by ARA-Linker-TGFαL3 through VEGFR2	7
D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis	7
Effect of twin boundary spacing on the mechanical properties of nano-columnar crystalline Cu-Ni alloy	7
Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium fa	7
Modelling of SARS-CoV-2 spike protein structures at varying pH values	7
Covalent organic framework@graphene composite as a high-performance electrode for Li-ion batteries	7
Molecular dynamics simulation on CH4 combustion in CO2/O2/N2 atmosphere subjected to electric field	7
Modelling natural dye molecules lawsone and purpurin in different solvents for DSSC applications: a DFT and TD-DFT study	7
Effective electronic properties and coupling for two-temperature model-molecular dynamics simulation of ultrafast laser ablation of nickel	7
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions	7
Effects of location and size of Kirkendall voids on mechanical response of Cu/Sn solder joint under tension	7

Particle size dependence simulation analysis of the transient absorption charge recombination dynamics in titanium dioxide (TiO 2 ) nanoparticle attached with gold n	6
First-principles characterisation and comparison of clean, hydrated, and defect α-Al2O3 and α-Fe2O3 (110) surfaces	6
A synergistic multitargeted of BET and HDAC: an intra-molecular mechanism of communication in treatment of Waldenström macroglobulinemia	6
Note on the physical basis of spatially resolved thermodynamic functions	6
Structural and dynamical insights revealed the disaccharide glycosylation in vitamin D-binding protein (VDBP) enhances the vitamin D-binding stability	6
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	6
A molecular dynamics simulation on tunable and self-healing epoxy-polyimine network based on imine bond exchange reactions	6
Ion exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic simulations	6
Auto-calibration strategy for the equilibration phase of Gibbs ensemble Monte Carlo simulations	6
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach	6
A computational analysis of the binding free energies of apoptosis signal-regulating kinase 1 inhibitors from different chemotypes	6
Forecasting optical response in lieu of electronic properties of TlCaF 3 via halogen substitution for UV filtration: a DFT perspective	6
Evaluation of CO2 absorption and stripping process for primary and secondary amines	6
Understanding the role of mTOR-mLst8 binding through coarse-grained simulation approaches	6
The collapse of polyelectrolyte brushes made of 4-arm stars mediated by trivalent salt counterions	5
Where is the hydrodynamic limit?	5
Simulated synthesis of silica nanowires by lyotropic liquid crystal template method	5
Interatomic potential for metal diborides	5
Evolution of phase diagrams of polymer adsorption over attractive surfaces as a function of flexibility and solvent quality	5
Development of pyrrolidine and isoindoline derivatives as new DPP8 inhibitors using a combination of 3D-QSAR technique, pharmacophore modeling, docking studies, and molecular dynamics simulations	5
Development of a coarse-grained model for the early stages of ordered mesoporous silica formation	5
Effect of nanostructure on explosive boiling of thin liquid water film on a hot copper surface: a molecular dynamics study	5
Investigation of Bauschinger effect in single and polycrystalline bulk Au with molecular dynamics simulation	5
Isotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation	5
Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer	5
Molecular dynamics simulation of human urea transporter B	5
Theoretical studies of Thiazolyl-Pyrazoline derivatives as promising drugs against malaria by QSAR modelling combined with molecular docking and molecular dynamics simulation	5
Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation	5
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses	5
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	5
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	5
Determining the flotation upgrading effect of shale oil on lignite via molecular dynamics simulation and experiment comparisons	4
Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation	4
Free energy calculations in associative polymers using molecular dynamics	4
Relaxation dynamics in lattice reverse Monte Carlo	4
Biological characterisation and computational conformation dynamics of putative L-glutaminase YLaM identified from Bacillus licheniformis	4
DFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism	4
Application of T4,4,4-graphyne for anode of Na-ion battery: first principle theoretical study	4
Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential	4
Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses	4
The effect of anion exchange on the electronic and optical properties of vacancy ordered double perovskites K 2 PdX 6 (X = Cl, Br,	4
Microsolvation of phenol in water: structures, hydration free energy and enthalpy	4
Transport mechanisms and desalination performance of the PSF/UiO-66 thin-film composite membrane: a molecular dynamics study	4
The calibration for many-body dissipative particle dynamics by using back-propagation neural networks	4
Effects of chain length and anions on ion transport in PEO-lithium salt systems	4
Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells	4
Targeting the G-quadruplex structure in the hTERT promoter for telomerase activity: in silico screening of phyto-compounds and long timescale replica exchange molecular dynamic simulations	4
Thermophysical properties of nanoconfined argon fluid	4
Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simula	4
Degrees of freedom of atoms in a rigid molecule for local temperature calculation in molecular dynamics simulation	4
Fractional calculus & machine learning methods based rubber stress-strain relationship prediction	4
Molecular dynamics simulation of carbon nanotubes diffusion in water	4
On the synergistic effect of asphaltene and surfactant to reduce n-dodecane–water interfacial tension: insights from molecular dynamics simulations	4
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy	4
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	4
Mechanical characterization of nanocrystalline Cu-Ag alloys subjected to shear deformation	4
In Silico study and design of some new potent threonine tyrosine kinase inhibitors using molecular docking simulation	4
Transient of flow regimes and slip boundary analysis of water and gas in nano clay pores	4
Penetration characteristics of water in calcium silicate hydrate nanoslit and temperature effect	4
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	4
Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene	4
Effects of orientation and twin boundary spacing on the mechanical behaviour of γ-TiAl alloy	4
A molecular dynamics study on the size effects of Fe 3 O 4 nanoparticles on the mechanical characteristics of polypyrrole/Fe	3
Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes	3
Combination of molecular dynamics simulation and COSMO to understand asphaltenes aggregation	3
Screening of DNMT3A inhibitors from phytochemicals using molecular docking and molecular dynamics simulation for their anti-cancer potential	3
My respect for Professor WANG	3
Machine learning and descriptor selection for the computational discovery of metal-organic frameworks	3
First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O	3
Assessment of drug loading and release efficiencies of zigzag (8, 0) single-walled carbon nanotube as a Bendamustine hydrochloride drug delivery system in silico: DFT approach	3
Molecular dynamics simulations of the hydrogen embrittlement base case: atomic hydrogen in a defect free single crystal	3
Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation	3
Molecular insight into the structure and dynamics of LiTf2N/deep eutectic solvent: an electrolyte for Li-ion batteries	3
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	3
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study	3
Counterion distribution around a polyelectrolyte confined in a metal–organic framework	3
RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models	3
Experimental and theoretical approaches for the development of 4H-Chromene derivatives as inhibitors of tyrosinase	3
Equilibrium thermodynamic properties of Lennard–Jones fluid mixtures from a single-component effective fluid model	3
Rational design of novel compounds to serve as potential NDM-1 inhibitors using molecular docking, molecular dynamics simulation, and physicochemical studies	3

Development of embedded-atom method (EAM) potential for Palladium–Barium alloy	3
Modelling and simulation study of the influence of size and surface functionality on the stability of PEG-functionalised AgNPs	3
Thermodynamic properties of fluids with Mie n − m potentials and application to tune effective Mie potentials for simple real fluids	3
Simulation of nanocarrier-based targeted delivery of an antidepressant for major depressive disorder	3
Frontiers of multiscale modeling and simulation	3
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	3
Physical insights into the molecular mechanisms governing structural and dynamic properties of choline chloride-based deep eutectic solvents	3
Cerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model	3
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	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
Reactive molecular dynamics simulation in the early stage of naphthalene carbonisation	3
The metric resolvability and topological characterisation of some molecules in H1N1 antiviral drugs	3
Orientation-dependent electrostatic interaction between inverse patchy colloids	3
Homology modelling and molecular simulation approach to prediction of B-cell and T-cell epitopes in an OMP25 peptide vaccine against Brucella abortus	3
Comprehensive molecular docking and molecular dynamics simulation study of unmodified and modified cyclodextrins: erlotinib inclusion complexes	3
Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface	3
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	3
Identification of potential inhibitors of ATM kinase: pharmacoinformatics and molecular dynamics simulation approach	3
Investigation of the interfacial interaction of carbon nanomaterials with asphalt matrix: insights from molecular simulations	3
Novel inhibitors design through structural investigations and simulation studies for human PKMTs (SMYD2) involved in cancer	3
High strain rate molecular dynamics simulations of pre-existing edge dislocation in Al, Cu and Ni: Arrhenius to non-Arrhenius transition	3
Targeting MurB from Helicobacter pylori : insights from virtual screening, molecular docking and molecular dynamics simulation	3
Molecular modelling of antiproliferative inhibitors based on SMILES descriptors using Monte-Carlo method, docking, MD simulations and ADME/Tox studies	3
Hydrogen bonds and elastic anisotropy of nitrile molecular crystals: an investigation from first-principles	3
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	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	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
Exploring dielectric spectra of polymer through molecular dynamics simulations	2
Exploring breast cancer treatment paradigms: innovative design, molecular docking and dynamic simulation of LOXL2 inhibitors	2
Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis	2
Mechanical properties and liquid oxygen compatibility of nano-silica and graphene oxide modified phosphorus-containing epoxy resin	2
Revealing the role of hydrogen bonding in polyurea with multiscale simulations	2
Unraveling the impact of mutations on the functional dynamics, stability, and energetics of dengue virus non-structural protein 1	2
Insight investigation of rilpivirine and compounds from mushrooms as feline immunodeficiency virus reverse transcriptase inhibitors using molecular dynamics simulations and quantum chemical calculatio	2
Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study	2
High directional water transport graphene oxide biphilic stack	2
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	2
Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies	2
Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations	2
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches	2
Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC 5 H 3 HC = Y···HO···H 2	2
Molecular dynamics simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene	2
Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour	2
Free energy calculations and solubility in water of organic molecules: a numerical relation through molecular dynamics	2
Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia	2
Structural based investigation of novel pyrazole-thiazole Hybrids as dual CDK-1 and CDK-2 inhibitors for cancer chemotherapy	2
Hexa-Penta nanobelt: a novel stable structure with potential optical application	2
Molecular dynamics simulation of the interfacial properties of methane-water and methane-brine systems	2
Effect of water medium on material removal and sub-surface defect evolution in nano-cutting of single-crystal γ-TiAl alloy	2
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	2
Dynamic and structural properties of porcine serum albumins	2
Solubility analysis of nano particles, cellulose crystalline region and cellulose molecule, and the impact study of crystalline region on properties of cellulose insulating paper	2
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	2
Molecular simulation study on the adsorption and storage behavior of CO 2 in different matrix components of shale	2
Molecular dynamics study of lipid bilayer asymmetry induced by ion concentration gradient and electronic polarizability	2
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method	2
Molecular dynamics simulation of bubble nucleation in hydrophilic nanochannels by surface heating	2
Modified heated CGMD simulations for discovering stable docked conformations of BiTE antibody against CD3 and CD117/c-kit	2
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces	2
Molecular dynamics simulation of deposition of high waxy crude oil on different pipeline walls	2
Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation	2
Effects of waste wood oil content on thermodynamic and structural properties of bio-asphalt and interactions between components: a molecular dynamic simulation study	2
Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution	2
Origin of the Stokes–Einstein deviation in liquid Al–Si	2
Ligand- and structure-based identification of GPER-binding small molecules	2
Identification of Novel GTP Analogs as Potent and Specific Reversible Inhibitors for Transglutaminase 2	2
Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors	2
The effects of potential model of CO2 on its bulk phase properties and adsorption on surfaces and in pores	2
Impact of atomic packing and electronic structure on icosahedral short-range order and glass-forming ability of Zr–Cu metallic glasses	2
Estimation of power conversion efficiency up to 12% of nanocomposites of catechin and carboxylated graphene quantum dots doped/functionalised with boron as photosensitizers in DSSC applications	1
Effect of oxygen-containing functional groups of layered graphene oxide membrane on the removal of amoxicillin: a molecular dynamics study	1
Molecular dynamics simulations of fluoroethylene carbonate and vinylene carbonate as electrolyte additives for Li-ion batteries	1
DFT Study of adsorption and diffusion of CO 2 on bimetallic surfaces	1
A combinatorial machine-learning-driven approach for predicting glass transition temperature based on numerous molecular descriptors	1
Investigation of translation initiation factor through protein–protein interactions and molecular dynamics approaches	1
The effect of moisture on the adhesion properties at the interface between asphalt and recycled aggregates	1
Effects of grain size and zirconium concentration on mechanical properties of nanocrystalline copper grain boundary doping	1
Molecular simulation of selective coordination for various silyl ester Lewis base donors with MgCl2 in Ziegler–Natta catalysis	1
Effects of hydroxylation on the acidic and basic strengths of anatase TiO2 surfaces	1
Cheminformatics identification of phenolics as modulators of key penicillin−binding proteins of Escherichia coli towards interventive antibacterial therapy	1
Monte Carlo dynamics simulation of nanoparticles for enhanced oil recovery	1
A molecular level-based parametric study on the capture of hydrogen sulfide and carbon oxides from flue gas mixtures using Au nanopores	1
Molecular docking and molecular dynamics simulation studies reveal repurposing I-Motif ligand as a promising protease inhibitor against SARS-CoV-2 variants	1
Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier	1
Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation	1
Influence of hierarchical structure on deformation characteristics and mechanical response of nanotwinned copper	1
Electronic properties of (TiO2)33 nanocrystals with nitrogen impurities at different facets: a DFT study	1
Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations	1
Proposed modification to a muscle-like acid-base switchable [2](2)rotaxane for improved force delivery	1
Fluorination effects on bithiophene bridged hole transporting materials for perovskite solar cells	1
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells	1
Expression analysis, molecular docking and molecular dynamics simulations to identify potential BTK inhibitors: strategy for targeting pan-cancer	1
Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses	1
Genetic algorithm-de novo, molecular dynamics and MMGBSA based modelling of a novel Benz-pyrazole based anticancer ligand to functionally revert mutant P53 into wild type P53	1