Molecular dynamics simulation of deposition of high waxy crude oil on different pipeline walls

2024-9-13

Screening of DNMT3A inhibitors from phytochemicals using molecular docking and molecular dynamics simulation for their anti-cancer potential

2024-9-12

Exploring the anti-inflammatory potential of phytochemicals against STING::TBK1 pathway

2024-9-12

A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations

2024-9-9

Hexa-Penta nanobelt: a novel stable structure with potential optical application

2024-9-9

Computational modeling and molecular dynamics studies of methyl sulfonyl acetate derivatives as potent SmTGR inhibitors: insights into binding interactions

2024-9-5

Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions

2024-9-4

Theoretical investigation of mixed-metal metal-organic frameworks as H ₂ adsorbents: insights from GCMC and DFT simulations

2024-8-30

The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?*

2024-8-30

Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles

2024-8-26

Combined electroosmotic and pressure driven flow through soft nanochannel grafted with partially ion-penetrable polyelectrolyte layers

2024-8-23

Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses

2024-8-22

Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation

2024-8-21

Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase

2024-8-13

The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study

2024-8-12

Effective electronic properties and coupling for two-temperature model-molecular dynamics simulation of ultrafast laser ablation of nickel

2024-8-9

Effects of grain size and zirconium concentration on mechanical properties of nanocrystalline copper grain boundary doping

2024-8-9

Elucidating the conformational change of dengue envelope protein using the Markov state model

2024-8-6

A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets

2024-8-5

Laser powder bed fusion sintering mechanism of phenolic resin investigated by ReaxFF molecular dynamics simulations

2024-7-31

Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions

2024-7-31

Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of <i>Plasmodium falciparum</i> apicoplast

2024-7-26

Impact of atomic packing and electronic structure on icosahedral short-range order and glass-forming ability of Zr–Cu metallic glasses

2024-7-25

Molecular simulation study on the adsorption and storage behavior of CO ₂ in different matrix components of shale

2024-7-25

Modified heated CGMD simulations for discovering stable docked conformations of BiTE antibody against CD3 and CD117/c-kit

2024-7-24

Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys

2024-7-22

Development of embedded-atom method (EAM) potential for Palladium–Barium alloy

2024-7-16

Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na ₂ SO ₄

2024-7-16

Electronic structure and spectroscopic properties of some low-lying electronic states of neutral and ionic species CN and CN ⁻

2024-7-12

Dynamical investigation of Ni _n Ag _m (n + m = 147, 309, 561) nanoalloys with core–shell orderings

2024-7-11

Selection of representative molecules of asphalt aromatics based on principal component analysis and hierarchical clustering

2024-7-10

The effect of moisture on the adhesion properties at the interface between asphalt and recycled aggregates

2024-7-8

Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations

2024-7-3

Investigation of thermal conductivity and mechanical properties in multi-layer of graphene and graphene oxide: a molecular dynamics study

2024-7-3

DFT insights into the basicity of some cyclic allenes

2024-6-27

NiTi shape memory alloys under nanoindentation with different atomic compositions

2024-6-19

Exploring the anti-amyloid potential of salvianolic acid A against the ALS-associated mutant SOD1: insights from molecular docking and molecular dynamic simulations

2024-6-14

Atomistic insights into friction and wear characteristics of M50 bearing steel: a molecular dynamics simulation study

2024-6-12

Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary

2024-6-4

Comparison of coarse-grained models for <i>cis</i> -1,4-polyisoprene-graphite system

2024-6-3

Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes

2024-5-29

Dissipative particle dynamics simulation of proposed artificial filament contraction mechanism using variable external force inspired by nature

2024-5-28

Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method

2024-5-25

Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach

2024-5-23

Computational study of haemodynamic change induced by the resuscitative endovascular balloon aortic occlusion

2024-5-21

Forecasting optical response in lieu of electronic properties of TlCaF ₃ via halogen substitution for UV filtration: a DFT perspective

2024-5-16

Artemisinin derivatives as potential drug candidates against <i>Mycobacterium tuberculosis</i> : insights from molecular docking, MD simulations, PCA, MM/GBSA and ADMET analysis

2024-5-2

Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier

2024-4-30

Hydrogen bonds and elastic anisotropy of nitrile molecular crystals: an investigation from first-principles

2024-4-24

Molecular dynamics study of melting and crystallization of nickel nanoparticles with carbon impurity

2024-4-22