Molecular Simulation

Article	Citations
Diffusion and reinforcement mechanism study of the effect of styrene/butadiene ratio on the high-temperature property of asphalt using molecular dynamics simulation	81
Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation	66
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	46
Wearless-nanofrictional law regarding sliding-speed thresholds elucidated by elaborate nonequilibrium molecular dynamics study	37
Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase	37
Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association	22
Phonon modes involved in triggering threshold phenomenon characterising sliding-velocity dependence of wearless nanofriction	22
Single-molecule thermoelectric properties susceptibility to environment molecules	21
Molecular understanding of the LCST phase behaviour of P(MEO2MA-b-OEGMA) block copolymers	20
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study	20
Two-dimensional core-softened model with water like properties: solvation of non-polar solute	19
The influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb–Sn liquid mixtures using molecular dynamics simulations	19
Analysis of the thermal rectification in silicon structure with triangular holes	18
GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates	18
Impact of ethylene glycol on ions influencing corrosion in pores between iron oxide and calcium carbonate	17
Molecular dynamics simulation on CH4 combustion in CO2/O2/N2 atmosphere subjected to electric field	16
Covalent organic framework@graphene composite as a high-performance electrode for Li-ion batteries	15
Laser-assisted graphene layer exfoliation from graphite slab	15
Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine	15
A theoretical investigation on the hydrodesulphurisation mechanism of hydrogenated thiophene over Cu–Mo-modified FAU zeolite	15
Recent developments in molecular simulation	15
A computational analysis of the binding free energies of apoptosis signal-regulating kinase 1 inhibitors from different chemotypes	15
D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis	14
Nanoscrolls made from boron nitride nanotubes with helical fissure	14
Monte Carlo study of magnetic behaviour of single Fe and Ni nanoparticles	14

Nucleation and relaxation processes in weak solutions: molecular dynamics simulation	14
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line	14
Effect of Si segregation at grain boundaries on the mechanical behaviours of ageing Al metallization layer in insulated gate bipolar transistor module	14
Thermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracy	14
Exploration of anti-tumour inhibitors from colchicine derivatives based on 3D-QSAR, molecular docking and molecular dynamics simulations	13
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	12
Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods	12
Effect of twin boundary spacing on the mechanical properties of nano-columnar crystalline Cu-Ni alloy	12
Effect of the electric field orientation on the thermal resistance of the solid–liquid interface	12
Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parameters	11
Development of coarse-grained potential of silica species	11
Effect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation study	11
First-principles characterisation and comparison of clean, hydrated, and defect α-Al2O3 and α-Fe2O3 (110) surfaces	11
Identification of potential inhibitors of Leishmania donovani Sterol 24-C- methyltransferase: in silico and in vitro studies	11
Designed complexes based on betanidin and L0 Dyes for DSSCs: thermodynamic and optoelectronic properties from DFT study	10
An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19	10
Models of topological barriers and molecular motors of bacterial DNA	10
In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease	9
‘Finding the needle in the haystack’- will natural products fit for purpose in the treatment of cryptosporidiosis? – A theoretical perspective	9
Investigating convective heat transfer coefficient of nanofluid Couette flow in a nanochannel by molecular dynamics simulation	9
Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study	9
First principle study on the mechanical response of ZrC and ZrN at high-pressure conditions: anisotropy perspective	9
Compatibility and high temperature performance of recycled polyethylene modified asphalt using molecular simulations	9
Deep neural network for fitting analytical potential energy curve of diatomic molecules from ro-vibrational spectra	9
Ion exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic simulations	9
Tensile deformation behaviours of polycrystalline Cu80Ni20 alloy: insights from molecular dynamics simulations	9
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications	8
Computational study of nanoscale mechanical properties of Fe–Cr–Ni alloy	8
Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation	8
Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics	8
Potential detection of C2N2 gas by the pure, Al, and Cu-doped graphynes: a DFT study	8
Effects of location and size of Kirkendall voids on mechanical response of Cu/Sn solder joint under tension	8
Interfacial thermal resistance calculations for weak solid–liquid atom interactions using equilibrium molecular dynamics	8
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	7
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	7
Evaluation of CO2 absorption and stripping process for primary and secondary amines	7
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions	7
Modelling natural dye molecules lawsone and purpurin in different solvents for DSSC applications: a DFT and TD-DFT study	7
In silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach	7
NiTi shape memory alloys under nanoindentation with different atomic compositions	7
A molecular dynamic simulation-based study on nanoscale friction stir welding between copper and aluminium	7
Mechanistic evidence from classical molecular dynamics and metadynamics revealed the mechanism of resistance to 4-hydroxy tamoxifen in estrogen receptor alpha Y537S mutant	7
A molecular dynamics simulation on tunable and self-healing epoxy-polyimine network based on imine bond exchange reactions	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
Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories	7
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach	7
Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium fa	6
Computational and in vitro targeting of HUVECs by ARA-Linker-TGFαL3 through VEGFR2	6
Modelling of SARS-CoV-2 spike protein structures at varying pH values	6
Fusion features of monocomponent parts in Janus-like nanoscale clusters under impacts of low- and ultra-low-energy Ar 13 and Ar projectiles	6

Where is the hydrodynamic limit?	6
Forecasting optical response in lieu of electronic properties of TlCaF 3 via halogen substitution for UV filtration: a DFT perspective	6
Laser powder bed fusion sintering mechanism of phenolic resin investigated by ReaxFF molecular dynamics simulations	6
Assessing the structural dynamics of the glucose-6-phosphate dehydrogenase dimer interface using molecular dynamics simulation and ligand screening using computer aided drug discovery	6
Detonation response mechanism of shocked LLM-105 using ReaxFF-lg and MSST	6
Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2	6
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	6
Molecular dynamics and integral equation study of the structure and dynamics of solid and liquid magnesium phosphide	6
Effective electronic properties and coupling for two-temperature model-molecular dynamics simulation of ultrafast laser ablation of nickel	6
Novel allosteric inhibitor to target drug resistance in EGFR mutant: molecular modelling and free energy approach	6
Structural insights into the novel Parkinson’s-linked R1501W mutation in the Roc domain of leucine-rich repeat kinase 2	6
Exploring the molecular level interaction of Xenoestrogen phthalate plasticisers with oestrogen receptor alpha (ERα) Y537S mutant	6
Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface	5
Auto-calibration strategy for the equilibration phase of Gibbs ensemble Monte Carlo simulations	5
Simulated synthesis of silica nanowires by lyotropic liquid crystal template method	5
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	5
Interatomic potential for metal diborides	5
Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation	5
On the synergistic effect of asphaltene and surfactant to reduce n-dodecane–water interfacial tension: insights from molecular dynamics simulations	5
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	5
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy	5
Au-decorated semiconducting AlN nanosheet as an electronic sensor for theophylline drug	5
Understanding the role of mTOR-mLst8 binding through coarse-grained simulation approaches	5
Molecular dynamics simulations of the hydrogen embrittlement base case: atomic hydrogen in a defect free single crystal	5
Free Energy Simulations III	5
Molecular dynamics simulation of carbon nanotubes diffusion in water	5
Theoretical studies of Thiazolyl-Pyrazoline derivatives as promising drugs against malaria by QSAR modelling combined with molecular docking and molecular dynamics simulation	5
Note on the physical basis of spatially resolved thermodynamic functions	5
Determining the flotation upgrading effect of shale oil on lignite via molecular dynamics simulation and experiment comparisons	5
A synergistic multitargeted of BET and HDAC: an intra-molecular mechanism of communication in treatment of Waldenström macroglobulinemia	5
Investigation of the interfacial interaction of carbon nanomaterials with asphalt matrix: insights from molecular simulations	5
Transport mechanisms and desalination performance of the PSF/UiO-66 thin-film composite membrane: a molecular dynamics study	5
The calibration for many-body dissipative particle dynamics by using back-propagation neural networks	5
Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential	4
Relaxation dynamics in lattice reverse Monte Carlo	4
Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simula	4
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses	4
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	4
Degrees of freedom of atoms in a rigid molecule for local temperature calculation in molecular dynamics simulation	4
Computational study on the effect of steric hindrance in functionalised Zr-based metal-organic frameworks on hydrocarbon storage and separation	4
Physical insights into the molecular mechanisms governing structural and dynamic properties of choline chloride-based deep eutectic solvents	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
Effects of orientation and twin boundary spacing on the mechanical behaviour of γ-TiAl alloy	4
Evolution of phase diagrams of polymer adsorption over attractive surfaces as a function of flexibility and solvent quality	4
DL_POLY 25th Anniversary	4
Penetration characteristics of water in calcium silicate hydrate nanoslit and temperature effect	4
Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells	4
Application of T4,4,4-graphyne for anode of Na-ion battery: first principle theoretical study	4
Fractional calculus & machine learning methods based rubber stress-strain relationship prediction	4
Solvation-free energy of uncharged and charged water-soluble synthetic polymer using adaptive Poisson-Boltzmann solver: poly(acrylic acid)	4
In Silico study and design of some new potent threonine tyrosine kinase inhibitors using molecular docking simulation	4
Microsolvation of phenol in water: structures, hydration free energy and enthalpy	4
Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer	4
Effect of nanostructure on explosive boiling of thin liquid water film on a hot copper surface: a molecular dynamics study	4
Identification of anti-cancer natural compounds against colchicine binding site of tubulin: a combined structure and QSAR-based approach	4
Free energy calculations in associative polymers using molecular dynamics	4
Molecular dynamics simulation of human urea transporter B	4
The metric resolvability and topological characterisation of some molecules in H1N1 antiviral drugs	4
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	4
A simulation on the graphyne and its inorganic BN-like nanosheets as anode materials for Ca-ion batteries	4
Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses	3
Cerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model	3
Biological characterisation and computational conformation dynamics of putative L-glutaminase YLaM identified from Bacillus licheniformis	3
Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes	3
Transient of flow regimes and slip boundary analysis of water and gas in nano clay pores	3
Novel inhibitors design through structural investigations and simulation studies for human PKMTs (SMYD2) involved in cancer	3
Hydrogen bonds and elastic anisotropy of nitrile molecular crystals: an investigation from first-principles	3
Effect of aluminium nanoparticles on rheology of AP based composite propellant: experimental study and mathematical modelling	3
A molecular dynamics study on the size effects of Fe 3 O 4 nanoparticles on the mechanical characteristics of polypyrrole/Fe	3
Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation	3
Development of embedded-atom method (EAM) potential for Palladium–Barium alloy	3
RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models	3
Mechanical characterization of nanocrystalline Cu-Ag alloys subjected to shear deformation	3
Comprehensive molecular docking and molecular dynamics simulation study of unmodified and modified cyclodextrins: erlotinib inclusion complexes	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
Thermodynamic properties of fluids with Mie n − m potentials and application to tune effective Mie potentials for simple real fluids	3
The collapse of polyelectrolyte brushes made of 4-arm stars mediated by trivalent salt counterions	3
Counterion distribution around a polyelectrolyte confined in a metal–organic framework	3
Targeting MurB from Helicobacter pylori : insights from virtual screening, molecular docking and molecular dynamics simulation	3
Effects of chain length and anions on ion transport in PEO-lithium salt systems	3

Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach	3
Molecular insight into the structure and dynamics of LiTf2N/deep eutectic solvent: an electrolyte for Li-ion batteries	3
Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene	3
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	3
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary	3
Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation	3
Thermophysical properties of liquid (U, Zr)O2 by molecular dynamics	3
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study	3
Reactive molecular dynamics simulation in the early stage of naphthalene carbonisation	3
Isotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation	3
DFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism	3
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets	3
Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations	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
Effects of attractive inter-particle interaction on cross-transport coefficient between mass and heat in binary fluids	2
A first principles study of adsorption of hydrazine on C20, C40 and C60 fullerene nanoclusters	2
My respect for Professor WANG	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
Molecular dynamics simulation of the interfacial properties of methane-water and methane-brine systems	2
Origin of the Stokes–Einstein deviation in liquid Al–Si	2
A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water	2
Combination of molecular dynamics simulation and COSMO to understand asphaltenes aggregation	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
Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation	2
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study	2
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	2
First principle investigation of new metal-free organic dye molecular for DSSCs: effects of π-conjugated groups	2
First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O	2
Molecular dynamics simulation of bubble nucleation in hydrophilic nanochannels by surface heating	2
Mechanical properties and liquid oxygen compatibility of nano-silica and graphene oxide modified phosphorus-containing epoxy resin	2
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces	2
Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC 5 H 3 HC = Y···HO···H 2	2
A molecular docking and dynamic approach to screen inhibitors against ZnuA1 ofCandidatusLiberibacter asiaticus	2
Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies	2
Exploring breast cancer treatment paradigms: innovative design, molecular docking and dynamic simulation of LOXL2 inhibitors	2
Homology modelling and molecular simulation approach to prediction of B-cell and T-cell epitopes in an OMP25 peptide vaccine against Brucella abortus	2
Effect of water medium on material removal and sub-surface defect evolution in nano-cutting of single-crystal γ-TiAl alloy	2
Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution	2
Screening of DNMT3A inhibitors from phytochemicals using molecular docking and molecular dynamics simulation for their anti-cancer potential	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
Revealing the role of hydrogen bonding in polyurea with multiscale simulations	2
Equilibrium thermodynamic properties of Lennard–Jones fluid mixtures from a single-component effective fluid model	2
Orientation-dependent electrostatic interaction between inverse patchy colloids	2
A computer simulation study of the influence of microwave sensitisation on interaction between nanoparticles and cell membrane	2
The effects of potential model of CO2 on its bulk phase properties and adsorption on surfaces and in pores	2
Simulation of nanocarrier-based targeted delivery of an antidepressant for major depressive disorder	2
Identification of potential inhibitors of ATM kinase: pharmacoinformatics and molecular dynamics simulation approach	2
Frontiers of multiscale modeling and simulation	2
Monte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr)	2
Long range corrections for inhomogeneous fluids containing a droplet or a bubble	2
Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study	2
In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors	2
Rational design of novel compounds to serve as potential NDM-1 inhibitors using molecular docking, molecular dynamics simulation, and physicochemical studies	2
Exploring dielectric spectra of polymer through molecular dynamics simulations	2
Molecular dynamics simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene	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
Conformations, inter-molecular structure and hydrogen bond dynamics of neutral and cationic poly(vinyl amine) in aqueous solution	2
Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface	2
Experimental and theoretical approaches for the development of 4H-Chromene derivatives as inhibitors of tyrosinase	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
Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis	2
Modelling and simulation study of the influence of size and surface functionality on the stability of PEG-functionalised AgNPs	2
Investigation of structural properties of Mg-doped twisted bilayer graphene for phosphine gas detection	2
High directional water transport graphene oxide biphilic stack	2
Structural based investigation of novel pyrazole-thiazole Hybrids as dual CDK-1 and CDK-2 inhibitors for cancer chemotherapy	2
Molecular dynamics study of lipid bilayer asymmetry induced by ion concentration gradient and electronic polarizability	2
Velocity-dependent threshold phenomenon predicted by nonequilibrium molecular dynamics study on wearless nanofriction	2
Machine learning and descriptor selection for the computational discovery of metal-organic frameworks	2
Effects of hydroxylation on the acidic and basic strengths of anatase TiO2 surfaces	1
Library-based lead compound discovery for CS-1 protein in multiple myeloma: homology modelling, molecular dynamic simulations, virtual screening and molecular docking	1
Fluorination effects on bithiophene bridged hole transporting materials for perovskite solar cells	1
Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method	1
Atomistic understanding of the anisotropic tensile response and zero-stiffness of carbon honeycomb nanostructure	1
Molecular dynamics simulation of surface structure-dependent pyrite wettability in coal flotation	1
Molecular simulation of the paracetamol drug interaction with Pt-decorated BC3 graphene-like nanosheet	1
Atomistic and molecular level portrayal of DNA – 1,8-napthalimide interaction	1
Molecular simulation of adsorption thermodynamics and dynamics behavior of GOs at air-water interface	1
The structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism	1
Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study	1
Drug repurposing approach against Mycobacterium tuberculosis Enoyl-[acyl-carrier-protein] reductase: insight from molecular dynamics simulations	1
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	1
Cheminformatics identification of phenolics as modulators of key penicillin−binding proteins of Escherichia coli towards interventive antibacterial therapy	1
Electronic properties of (TiO2)33 nanocrystals with nitrogen impurities at different facets: a DFT study	1
Molecular simulation of selective coordination for various silyl ester Lewis base donors with MgCl2 in Ziegler–Natta catalysis	1
How ractopamine binds to bovine serum albumin at the drug site 1	1
Effects of poly-sulfide regenerant on the rejuvenated performance of SBS modified asphalt-binder	1
Effect of the fractal dimension of nanoparticle aggregates on enhanced thermal transport in nanofluids – a molecular dynamics study	1
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells	1
Identification of small-molecule glucokinase activator for type-2-diabetes treatment: a structure-based virtual screening approach	1
A combinatorial machine-learning-driven approach for predicting glass transition temperature based on numerous molecular descriptors	1
Effects of tool rake angle and workpiece surface roughness on nanocutting of cu investigated using Multiscale simulation	1
Improved cutoff functions for short-range potentials and the Wolf summation	1
Deciphering the structural and functional impact of Q657L mutation in NLRC4 using computational methods	1
Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study	1