Eerste principe moleculaire dynamica simulaties voor complexe chemische omzettingen in nanoporeuze materialen
Ontwikkeling van systematische methoden gebaseerd op geavanceerde moleculaire dynamica simulaties om vrije energie profielen van complexe fasetransformaties in nanoporeuze materialen te construeren
De combinatie van state-of-the-art moleculaire dynamica simulaties en klikchemie synthese met als doel het ontwerpen van nieuwe therapeutische verbindingen uitgaande van kleine synthese blokken.
Geavanceerde moleculaire dynamica simulaties ter bepaling van thermische eigenschappen van metaal-organische roosters.
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin
Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation
Impact of IL-17F 7488T/C Functional Polymorphism on Progressive Rheumatoid Arthritis: Novel Insight from the Molecular Dynamic Simulations
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations
ConforMine Molecular Dynamics Data: Conformational Variability, Secondary Structure Propensities and Molecular Dynamics Simulations
EMD data for the paper "Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations"
Molecular dynamics shows complex interplay and long-range effects of post-translational modifications in yeast protein interactions