Dr. Samuel Moors

- Chemical kinetics of in microporous materials such as zeolites and metal organic frameworks
- Ab initio molecular dynamics modeling of the methanol to olefins process
- Diffusion of small molecules in microporous materials
- Free energy simulation methods
- Deamidation of asparagine residues in proteins

A1 publications

2016

Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia , S.L. Moors, B. Brigou, D. Hertsen, P. Balazs, P. Geerlings, V. Van Speybroeck, S. Catak, F. De Proft , Journal of Organic Chemistry , 81 (4), 1635-1644 , 2016 , IF: 4.785 , 7/59 [Q1]

2015

Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , Journal of Physical Chemistry C , 119, 41, 23721-23734 , 2015 , IF: 4.509 , 38/271 [Q1]
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye , Journal of Catalysis , 328, 186-196 , 2015 , IF: 7.354 , 4/135 [Q1]

2014

Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , ChemCatChem , 6 (7), 1906-1918 , 2014 , IF: 4.556 , 31/139 [Q1]

2013

Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , ACS Catalysis , 2013 (3), 2556–2567 , 2013 , IF: 7.572 , 15/136 [Q1]

Non CMM publications (A1)

Cooperative dynamics of a DNA polymerase replicating complex , S.L. Moors, P. Herdeijn, J. Robben, A. Ceulemans , Biochimica et Biophysica Acta (BBA) , 1834 (12), 2554-2563 , 2013
The harmonic analysis of cylindrically symmetric proteins: A comparison of Dronpa and a DNA sliding clamp , G. Hu, S. Michielssens, S.L. Moors, A. Ceulemans , Journal of Molecular Graphics and Modelling , 34, 28-37 , 2012
Improved Replica Exchange Method for Native-State Protein Sampling , S.L. Moors, S. Michielssens, A. Ceulemans , Journal of Chemical Theory and Computation (JCTC) , 7 (1), 231-237 , 2011
Normal Mode Analysis of Trp RNA Binding Attenuation Protein: Structure and Collective Motions , G. Hu, S. Michielssens, S.L. Moors, A. Ceulemans , Journal of Chemical Information and Modeling (JCIM) , 51 (9), 2361-2371 , 2011
Structural basis for the role of LYS220 as proton donor for nucleotidyl transfer in HIV-1 reverse transcriptase , S. Michielssens, S.L. Moors, M. Froeyen, P. Herdewijn, A. Ceulemans , Biophysical Chemistry , 157 (1-3), 1-6 , 2011
Structure-Based Site of Metabolism Prediction for Cytochrome P450 2D6 , S.L. Moors, A.M. Vos, M.D. Cummings, H. Van Vlijmen, A. Ceulemans , Journal of Medicinal Chemistry , 54 (17), 6098-6105 , 2011
Tryptophan Conformations Associated with Partial Unfolding in Ribonuclease T1 , S.L. Moors, A. Jonckheer, Y. Engelborghs, A. Ceulemans , Biophysical Journal , 97 (6), 1778-1786 , 2009
Molecular dynamics study of dipalmitoylphosphatidylcholine lipid layer self-assembly onto a single-walled carbon nanotube , H. Wang, S. Michielssens, S.L. Moors, A. Ceulemans , Nano Research , 2 (12), 945-954 , 2009
How Do Rotameric Conformations Influence the Time-Resolved Fluorescence of Tryptophan in Proteins? A Perspective Based on Molecular Modeling and Quantum Chemistry , S.L. Moors, A. Jonckheer, M. De Maeyer, Y. Engelborghs, A. Ceulemans , Current Protein and Peptide Science , 9 (5), 427-446 , 2008
How Is cis−trans Isomerization Controlled in Dronpa Mutants? A Replica Exchange Molecular Dynamics Study , S.L. Moors, S. Michielssens, C. Flors, P. Dedecker, J. Hofkens, A. Ceulemans , Journal of Chemical Theory and Computation (JCTC) , 4 (6), 1012-1020 , 2008
Tryptophan Rotamers as Evidenced by X-Ray, Fluorescence Lifetimes, and Molecular Dynamics Modeling , S.L. Moors, M. Hellings, M. De Maeyer, Y. Engelborghs, A. Ceulemans , Biophysical Journal , 91 (3), 816-823 , 2006

A2 publications

B publications

P1 publications

Keynote / Plenary / Invited talks

2013

Invited talk

The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 4th Annual Global Congress of Catalysis (GCC-2013) , Dalian, China , Sat, 29/06/2013 to Mon, 01/07/2013

Talks

2015

Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides , J. Van der Mynsbrugge, S.L. Moors, V. Van Speybroeck, S. Catak , 250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP) , Boston, MA, USA , COMP 393 , Sun, 16/08/2015 to Thu, 20/08/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , ZMPC2015 , Sapporo, Japan , Sun, 28/06/2015 to Thu, 02/07/2015
The influence of proton mobility on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, M. Waroquier, E.J. Meijer, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference 2015 , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015

2014

Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, G. Sastre, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany , 105 , Mon, 08/09/2014 to Thu, 11/09/2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, S.L. Moors, B. Ensing, K. Hemelsoet, E.J. Meijer, M. Waroquier, V. Van Speybroeck , 15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis , M. Westgård Erichsen, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, T. Deconinck, S. Svelle, K. Hemelsoet, V. Van Speybroeck, U. Olsbye , 16th Nordic Symposium on Catalysis (NSC2014) , Oslo, Norway , Sun, 15/06/2014 to Tue, 17/06/2014
Molecular dynamics study of diffusion in 8-ring zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , NCCC XV , Noordwijkerhout , 1 , Mon, 10/03/2014 to Wed, 12/03/2014
Molecular dynamics kinetic study on zeolite-catalyzed reactions , K. De Wispelaere, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014

2013

Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, M. Waroquier, V. Van Speybroeck , XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV)) , Noordwijkerhout, The Netherlands , p. 140 , Mon, 11/03/2013 to Wed, 13/03/2013

2012

An REMD and QM/MM study into the sequence effect on asparagine deamidation , E. Pauwels, S.L. Moors, J. Felix, S.N. Savvides, M. Waroquier, V. Van Speybroeck, S. Catak , Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches , Lugano, Zwitseland , p. 9-10 , Wed, 13/06/2012 to Fri, 15/06/2012

Posters

2015

Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015

2014

Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Gent, Belgium , Tue, 07/10/2014
Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5 , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014) , Ghent, Belgium , Tue, 07/10/2014
Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Active site engineering of Metal-Organic-Frameworks guided by molecular modeling , M. Vandichel, S.L. Moors, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , Long time dynamics from short time simulations , Lugano, Switzerland , Wed, 12/03/2014 to Fri, 14/03/2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5 , T. Deconinck, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, M. Westgård Erichsen, S. Svelle, U. Olsbye, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, V. Van Speybroeck, E.J. Meijer , Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences , Veldhoven, The Netherlands , Mon, 10/02/2014 to Tue, 11/02/2014

2013

Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Molecular Kinetics 2013 , Berlin, Germany , Mon, 02/09/2013 to Thu, 05/09/2013
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 23rd North American Catalysis Society Meeting (NAM23) , Louisville, Kentucky, USA , Sun, 02/06/2013 to Fri, 07/06/2013
Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations , S.L. Moors, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland , Sun, 03/02/2013 to Fri, 08/02/2013

Miscellaneous

Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites” , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , JOURNAL OF PHYSICAL CHEMISTRY C , 2017 , pubs.acs.org