High-end molecular dynamics simulations combined with click chemistry synthesis to develop novel therapeutic compounds starting from small molecule fragments.
Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.
Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.
Elucidating the molecular dynamics of mammary tissue remodeling and tumor initiation using multiplexed biosensors in a novel branched mammary organoid system.
Fructans as microbe- or damage-associated molecular patterns: Evolutionary perspectives and apoplastic dynamics in Cichorium intybus and Eruca sativa.
Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods
The quest for the dynamic fingerprint of photo-switching in GFPs: a comparative molecular dynamics study
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin
Multi-Timescale Conformational Dynamics of the SH3 Domain of CD2-Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics
Atomic force microscopy (AFM) nanobiotechnology based platform from reaching dynamics of single molecules to versatile materials and cell mechanics (AFM)
Interventional X-ray system equipped with 3D rotational angiography for cardiovascular research in preclinical large animal models (INTERVENTIONAL X-RAY)
ConforMine Molecular Dynamics Data: Conformational Variability, Secondary Structure Propensities and Molecular Dynamics Simulations
Molecular dynamics shows complex interplay and long-range effects of post-translational modifications in yeast protein interactions
EMD data for the paper "Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations"
Phytoplankton biodiversity in the Belgian part of the North Sea: a microscopic and molecular inventory
Replication Data for: Exploring the Selectivity of Cytochrome P450 for Enhanced Novel Anticancer Agent Synthesis