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Partial volumes and volume fluctuations in potassium-silicate glass: Molecular dynamic simulations

Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

H-bonds v1.0

ResDist v1.0

On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi

MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations

Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19

Charakterizace molekulární struktury a vlastností polyuretanů pomocí molekulární dynamiky

A journey in unraveling the enantiorecognition mechanism of 3,5-dinitrobenzoyl-amino acids with two Cinchona alkaloid-based chiral stationary phases: The power of molecular dynamic simulations

Mechanistic considerations of enantiorecognition on novel Cinchona alkaloid-based zwitterionic chiral stationary phases from the aspect of the separation of trans-paroxetine enantiomers as model compounds