Publicaties
Gekozen filters:
Gekozen filters:
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin Universiteit Antwerpen
Cytoglobin (Cygb) was recently discovered in the human genome and localized in different tissues. It was suggested to play tissue-specific protective roles, spanning from scavenging of reactive oxygen species in neurons to supplying oxygen to enzymes in fibroblasts. To shed light on the functioning of such versatile machinery, we have studied the processes supporting transport of gaseous heme ligands in Cygb. Carbon monoxide rebinding shows a ...
Membrane permeability of small molecules from unbiased molecular dynamics simulations Universiteit Gent
Multi-Timescale Conformational Dynamics of the SH3 Domain of CD2-Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics Vrije Universiteit Brussel
An extensive set of experimental NMR residual dipolar couplings (RDCs) has been used to determine the conformational behavior of the SH3 domain of CD2-associated protein. Analytical descriptions of the local dynamics were compared to restraint-free accelerated molecular dynamics simulation, providing a convergent and comprehensive description of conformational fluctuations on picosecond to millisecond timescales.
Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water Universiteit Gent
Transfer of molecular dynamics data to dislocation dynamics to assess dislocationU+2013dislocation loop interaction in iron Universiteit Gent
Structural analysis, molecular docking and molecular dynamics of an edematogenic lectin from Centrolobium microchaete seeds Universiteit Gent
Electron Momentum Spectroscopy of 1‑Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity Universiteit Hasselt Universiteit Gent
The results of experimental studies of the valence electronic structure of 1-butene by means of electron momentum spectroscopy (EMS) have been reinterpreted on the basis of molecular dynamical simulations in conjunction with the classical MM3 force field. The computed atomic trajectories demonstrate the importance of thermally induced nuclear dynamics in the electronic neutral ground state, in the form of significant deviations from stationary ...
Mechanism of Ostwald Ripening in 2D Physisorbed Assemblies at Molecular Time and Length Scale by Molecular Dynamics Simulations KU Leuven
Ostwald ripening can improve the long-range order of self-assembled monolayers by the growth of large domains and disassembly of smaller ones. Here, coarse-grained molecular dynamics simulations are used to study the dynamics of the stable assembly and the coarsening of defects of physisorbed monolayers of long-chain functionalized alkanes. Our results show that the partial desorption from the surface of one or more adsorbent molecules is the ...