V. Van Speybroeck

Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier
Poster

Conference / event / venue 

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms
Edinburgh, Scotland
Wednesday, 30 June, 2010 to Saturday, 3 July, 2010

Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins

B. De Sterck, S. Catak, V. Van Speybroeck, M. Waroquier
Poster

Conference / event / venue 

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms
Edinburgh, Scotland
Wednesday, 30 June, 2010 to Saturday, 3 July, 2010

Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics

L. Vanduyfhuys, T. Verstraelen, M. Vandichel, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
P 140-144
Poster

Conference / event / venue 

MOF2010 conference
Marseille, France
Sunday, 5 September, 2010 to Wednesday, 8 September, 2010

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