V. Van Speybroeck

QM metadynamics study on asparagine deamidation in proteins

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

Talk

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ACS Spring 2010 National Meeting & Exposition

San Francisco, California, USA

Wednesday, 17 March, 2010 to Thursday, 25 March, 2010

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

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

Talk

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ACS Spring 2010 National Meeting & Exposition

San Francisco, California, USA

Wednesday, 17 March, 2010 to Thursday, 25 March, 2010

First principle kinetics in zeolitic materials

V. Van Speybroeck

Talk

Conference / event / venue

13th International Conference on Theoretical Aspects of Catalysis

Matsushima, Japan

Monday, 21 June, 2010 to Friday, 25 June, 2010

Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition

K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier

691-692

ISBN: 9788889976296

Talk

Conference / event / venue

IZC-IMMS 2010

Sorrento, Italy

Sunday, 4 July, 2010 to Friday, 9 July, 2010

Crystalline Fe under TPa pressures: simple or complex?

S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier

Talk

Conference / event / venue

International Conference on Advanced Materials Modeling (ICAMM 2010)

Institut des Matériaux Jean Rouxel, Université de Nantes, France

Thursday, 8 July, 2010 to Saturday, 10 July, 2010

First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants

V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, M. Waroquier

Talk

Conference / event / venue

1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX)

Antwerp, Belgium

Monday, 4 October, 2010 to Tuesday, 5 October, 2010

QM Metadynamics Study on Peptide Deamidation

S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck

Talk

Conference / event / venue

Chemical Physics Congress-IX

Cesme, Izmir, Turkey

Thursday, 14 October, 2010 to Saturday, 16 October, 2010

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method

A. Ghysels, H. Lee Woodcock III, Y. Shao, J. Kong, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier

Talk

Conference / event / venue

North American Meeting on Industrial and Applied Mathematics (NAMIAM)

Huatulco, Mexico

Monday, 6 December, 2010 to Saturday, 11 December, 2010

Calculation of hydrocarbon bond dissociation energies in a computationally efficient way

V. Van Speybroeck, G.B. Marin, M. Waroquier

Talk

Conference / event / venue

ICCMSE 2004

Attica, Greece

Friday, 19 November, 2004 to Tuesday, 23 November, 2004

First-principles calculation of EPR parameters in extended periodic systems

R. Declerck, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

DFT2005 / Physicalia Magazine 28, 165-181

Geneva, Switzerland

Sunday, 11 September, 2005 to Thursday, 15 September, 2005

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