MOLECULAR SIMULATION

Molecular simulation of the preferential adsorption of CH4 and CO2 in middle-rank coal

Molecular dynamics simulations of ion separation in nano-channel water flows using an electric field

The composition effect for the thermal properties of PdnAg(42-n)Pt13 ternary nanoalloys: a molecular dynamics study

Prediction on elastic properties of Nb-doped Ni systems

Ice adhesion mechanism on lubricant-impregnated surfaces using molecular dynamics simulations

Screening for potential energetic C–N cages with high energy and good stability: a theoretical comparative study

Predicting CO2 adsorption and reactivity on transition metal surfaces using popular density functional theory methods

Intrinsically disordered regions mediate macromolecular assembly of the Slit diaphragm proteins associated with Nephrotic syndrome

Evaluation of the combination mode and features of p38 MAPK inhibitors: construction of different pharmacophore models and molecular docking

The role of chromium and nickel on the thermal and mechanical properties of FeNiCr austenitic stainless steels under high pressure and temperature: a molecular dynamics study

GAFF-IC: realistic viscosities for isocyanate molecules with a GAFF-based force field

3D-QSAR and molecular recognition of Klebsiella pneumoniae NDM-1 inhibitors

Ionic diffusion and proton transfer of MgCl2 and CaCl2 aqueous solutions: an ab initio study under electric field

Effect of nanostructure on wettability on copper surface: a molecular dynamic study

Modelling water with simple Mercedes-Benz models

Amino acid modified carbon nanotubes with optimal pore size for chiral separation

Energetics, kinetics and dynamics of self-interstitial clusters in bcc tungsten

MD Simulations and first principles to evaluate the role of binary Fe–V alloys layer on the radiation resistance in the alpha-iron

Molecular dynamics study of polyethylene chain non-isothermal crystallisation: effects of chain length and branch structure

Barrier potentials, molecular structure, force filed calculations and quantum chemical studies of some bipyridine di-carboxylic acids using the experimental and theoretical using (DFT, IVP) approach

The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

Systematic Design-of-Experiments, factorial-design approaches for tuning simple empirical water models

Generalised local bond order parameter analysis: application to colloidal particles with dendritic polymer brushes

Solvent-assisted excited state proton transfer and photoacidity of 2-hydroxypyridine. A nonadiabatic dynamics study

Insight into the inhibition mechanism and structure–activity relationship of 2,6-dipicolinic acid and its analogue to New Delhi metallo-β-lactamase-1

Theoretical study on the stability, electronic, mechanical, vibrational and thermodynamic properties of rare-earth intermetallic compound Rh3Ce

Interrelationship between water film thicknesses and contact angles and a model for CO2 adhesion

Effect of divergence angle of ejector nozzle on aerosolisation of powdered nanoparticles

Atomistic modelling of interface structure and deformation mechanisms in the Al/GaN multilayer under compression

Influence of increasing D/A ratio on geometric and electronic properties of D–A-type copolymers

Excited state intermolecular hydrogen bond’s effect on the luminescent behaviour of the 2D covalent organic framework (PPy-COF): A TDDFT insight

Structural and electronic properties of chemically modified fullerenes

Molecular simulation of hydrogen storage and transport in cellulose

Molecular dynamics study on perfect and defective graphene/calcium-silicate-hydrate composites under tensile loading

Simulation of RBC dynamics using combined low dimension, immersed boundary and lattice Boltzmann methods

Synthesis and characterisation of bis(2 methyl-8-hydroxyquinoline) zinc nanoparticles for organic light emitting diode applications

Restriction of grain growth of nano-crystalline Ni-Zr alloy by Zr atoms segregated at grain boundary under high temperature intermittent stressing

Molecular mechanics and quantum chemical calculations unveil the combating effect of baicalein on human islet amyloid polypeptide aggregates

Docking analysis provide structural insights to design novel ligands that target PKM2 and HDC8 with potential use for cancer therapy

From a computational point of view: deciphering the molecular synergism between oxidative stress-induced lipid peroxidation products and metabolic dysfunctionality of human liver mitochondrial aldehyde dehydrogenase-2

Cyclopeptides design as blockers against HCV p7 channel in silico

Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials

Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions*

Computation of temperature-dependent dissociation rates of metastable protein–ligand complexes

Element proportion effect on internal stress from interfaces and other microstructural components in Cu–Pb alloys

Dynamic injection behaviour of carbon monoxide nano-jets: analysis based on molecular dynamics simulation

First principles study of the electronic structure and optical properties of chrysene under pressure