Samuel Moors

Publications

A1 publications

Published

2016

[A1 Publication] Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia

Authors

Moors S. L.; Brigou B.; Hertsen D.; Balazs P.; Geerlings P.; Van Speybroeck V.; Catak S.; De Proft F.

Journal of Organic Chemistry 2016. 81(4): 1635-1644.

http://dx.doi.org/10.1021/acs.joc.5b02794

2015

[A1 Publication] Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Waroquier M.; Sastre G.; Van Speybroeck V.

Journal of Physical Chemistry C 2015. 119(41): 23721 - 23734. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.5b06010

[A1 Publication] How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol

Authors

Erichsen M. W.; De Wispelaere K.; Hemelsoet K.; Moors S. L.; Deconinck T.; Waroquier M.; Svelle S.; Van Speybroeck V.; Olsbye U.

Journal of Catalysis 2015. 328: 186 - 196. IF: 7.3 20/142 [Q1]

http://dx.doi.org/10.1016/j.jcat.2015.01.013

2014

[A1 Publication] Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations

Authors

Van der Mynsbrugge J.; Moors S. L.; De Wispelaere K.; Van Speybroeck V.

ChemCatChem 2014. 6(7): 1906 - 1918. IF: 4.556 31/139 [Q1]

http://dx.doi.org/10.1002/cctc.201402146

2013

[A1 Publication] Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5

Authors

Moors S. L.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

ACS Catalysis 2013. 3(11): 2556 - 2567. IF: 13.1 21/185 [Q1]

http://dx.doi.org/10.1021/cs400706e

[A1 Publication] Cooperative dynamics of a DNA polymerase replicating complex

Authors

Moors S. L.; Herdewijn P.; Robben J.; Ceulemans A.

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics 2013. 1834(12): 2554-2563.

http://dx.doi.org/10.1016/j.bbapap.2013.09.003

2011

[A1 Publication] Structure-Based Site of Metabolism Prediction for Cytochrome P450 2D6

Authors

Moors S. L.; Vos A. M.; Cummings M. D.; Van Vlijmen H.; Ceulemans A.

Journal of Medicinal Chemistry 2011. 54(17): 6098-6105.

http://dx.doi.org/10.1021/jm2006468

[A1 Publication] Normal Mode Analysis of Trp RNA Binding Attenuation Protein: Structure and Collective Motions

Authors

Hu G.; Michielssens S.; Moors S. L.; Ceulemans A.

Journal of Chemical Information and Modeling 2011. 51(9): 2361-2371.

http://dx.doi.org/10.1021/ci200268y

[A1 Publication] Structural basis for the role of LYS220 as proton donor for nucleotidyl transfer in HIV-1 reverse transcriptase

Authors

Michielssens S.; Moors S. L.; Froeyen M.; Herdewijn P.; Ceulemans A.

Biophysical Chemistry 2011.

http://dx.doi.org/10.1016/j.bpc.2011.03.009

[A1 Publication] Improved Replica Exchange Method for Native-State Protein Sampling

Authors

Moors S. L.; Michielssens S.; Ceulemans A.

Journal of Chemical Theory and Computation 2011. 7(1): 231-237.

http://dx.doi.org/10.1021/ct100493v

2009

[A1 Publication] Molecular dynamics study of dipalmitoylphosphatidylcholine lipid layer self-assembly onto a single-walled carbon nanotube

Authors

Wang H.; Michielssens S.; Moors S. L.; Ceulemans A.

Nano Research 2009. 2(12): 945-954.

http://dx.doi.org/10.1007/s12274-009-9097-5

[A1 Publication] Tryptophan Conformations Associated with Partial Unfolding in Ribonuclease T1

Authors

Moors S. L.; Jonckheer A.; Engelborghs Y.; Ceulemans A.

Biophysical Journal 2009. 97(6): 1778-1786.

http://dx.doi.org/10.1016/j.bpj.2009.07.015

2008

[A1 Publication] How Do Rotameric Conformations Influence the Time-Resolved Fluorescence of Tryptophan in Proteins? A Perspective Based on Molecular Modeling and Quantum Chemistry

Authors

Moors S. L.; Jonckheer A.; De Maeyer M.; Engelborghs Y.; Ceulemans A.

Current Protein & Peptide Science 2008. 9(5): 427-446.

http://dx.doi.org/10.2174/138920308785915236

[A1 Publication] How Is cis−trans Isomerization Controlled in Dronpa Mutants? A Replica Exchange Molecular Dynamics Study

Authors

Moors S. L.; Michielssens S.; Flors C.; Dedecker P.; Hofkens J.; Ceulemans A.

Journal of Chemical Theory and Computation 2008. 4(6): 1012-1020.

http://dx.doi.org/10.1021/ct8000359

2006

[A1 Publication] Tryptophan Rotamers as Evidenced by X-Ray, Fluorescence Lifetimes, and Molecular Dynamics Modeling

Authors

Moors S. L.; Hellings M.; De Maeyer M.; Engelborghs Y.; Ceulemans A.

Biophysical Journal 2006. 91(3): 816-823.

http://dx.doi.org/10.1529/biophysj.106.085100

2012

[A1 Publication] The harmonic analysis of cylindrically symmetric proteins: A comparison of Dronpa and a DNA sliding clamp

Authors

Hu G.; Michielssens S.; Moors S. L.; Ceulemans A.

Journal of Molecular Graphics and Modelling 2012.

http://dx.doi.org/10.1016/j.jmgm.2011.12.005

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2013

[Invited talk] The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics

Authors

De Wispelaere K.; Hemelsoet K.; Moors S. L.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

4th Annual Global Congress of Catalysis (GCC-2013), Dalian Shi, CN, 29/06/2013 - 01/07/2013

Talks

2015

[Talk] Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides

Authors

Van der Mynsbrugge J.; Moors S. L.; Van Speybroeck V.; Catak S.

250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP), Boston, US, 16/08/2015 - 20/08/2015

[Talk] Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process

Authors

De Wispelaere K.; Westgård Erichsen M.; Hemelsoet K.; Moors S. L.; Deconinck T.; Svelle S.; Waroquier M.; Olsbye U.; Van Speybroeck V.

ZMPC2015, Sapporo, JP, 28/06/2015 - 02/07/2015

[Talk] The influence of proton mobility on the zeolite-catalyzed methanol conversion process

Authors

De Wispelaere K.; Ensing B.; Moors S. L.; Hemelsoet K.; Waroquier M.; Meijer E. J.; Van Speybroeck V.

2nd Euro-Asia Zeolite Conference 2015, Nice, FR, 25/01/2015 - 28/01/2015

2014

[Talk] Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Sastre G.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Talk] Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites

Authors

Moors S. L.; Ghysels A.; De Wispelaere K.; Sastre G.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

6 th FEZA Conference 2014, Leipzig, DE, 08/09/2014 - 11/09/2014

[Talk] Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process

Authors

De Wispelaere K.; Moors S. L.; Ensing B.; Hemelsoet K.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

15th International Conference on Theoretical Aspects of Catalysis (ICTAC15), London, GB, 30/06/2014 - 04/07/2014

[Talk] Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations

Authors

Van der Mynsbrugge J.; Moors S. L.; De Wispelaere K.; Van Speybroeck V.

15th International Conference on Theoretical Aspects of Catalysis (ICTAC15), London, GB, 30/06/2014 - 04/07/2014

[Talk] The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis

Authors

Westgård Erichsen M.; De Wispelaere K.; Van der Mynsbrugge J.; Moors S. L.; Deconinck T.; Svelle S.; Hemelsoet K.; Van Speybroeck V.; Olsbye U.

16th Nordic Symposium on Catalysis (NSC2014), Oslo, NO, 15/06/2014 - 17/06/2014

[Talk] Molecular dynamics kinetic study on zeolite-catalyzed reactions

Authors

De Wispelaere K.; Moors S. L.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

[Talk] Molecular dynamics study of diffusion in 8-ring zeolites

Authors

Moors S. L.; Ghysels A.; De Wispelaere K.; Hemelsoet K.; Van Speybroeck V.; Waroquier M.

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

2013

[Talk] Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics

Authors

De Wispelaere K.; Hemelsoet K.; Moors S. L.; Waroquier M.; Van Speybroeck V.

NCCC XIV, Noordwijkerhout, NL, 11/03/2013 - 13/03/2013

2012

[Talk] An REMD and QM/MM study into the sequence effect on asparagine deamidation

Authors

Pauwels E.; Moors S. L.; Felix J.; Savvides S. N.; Waroquier M.; Van Speybroeck V.; Catak S.

Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches, Lugano, CH, 13/06/2012 - 15/06/2012

Posters

2015

[Poster] Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process

Authors

De Wispelaere K.; Erichsen M. W.; Hemelsoet K.; Moors S. L.; Deconinck T.; Svelle S.; Waroquier M.; Olsbye U.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Sastre G.; Van Speybroeck V.

2nd Euro-Asia Zeolite Conference 2015, Nice, FR, 25/01/2015 - 28/01/2015

2014

[Poster] Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process

Authors

De Wispelaere K.; Erichsen M. W.; Hemelsoet K.; Moors S. L.; Deconinck T.; Svelle S.; Waroquier M.; Olsbye U.; Van Speybroeck V.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5

Authors

Van der Mynsbrugge J.; Moors S. L.; De Wispelaere K.; Van Speybroeck V.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Sastre G.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Poster] Active site engineering of Metal-Organic-Frameworks guided by molecular modeling

Authors

Vandichel M.; Moors S. L.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

Long time dynamics from short time simulations, Lugano, CH, 12/03/2014 - 14/03/2014

[Poster] Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations

Authors

De Wispelaere K.; Ensing B.; Moors S. L.; Hemelsoet K.; Van Speybroeck V.; Meijer E. J.

Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences, Veldhoven, NL, 10/02/2014 - 11/02/2014

[Poster] Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5

Authors

Deconinck T.; De Wispelaere K.; Van der Mynsbrugge J.; Moors S. L.; Westgård Erichsen M.; Svelle S.; Olsbye U.; Hemelsoet K.; Van Speybroeck V.

XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, NL, 10/03/2014

2013

[Poster] Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5

Authors

Moors S. L.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5

Authors

Moors S. L.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

Molecular Kinetics 2013, Berlin, DE, 02/09/2013 - 05/09/2013

[Poster] Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics

Authors

De Wispelaere K.; Hemelsoet K.; Moors S. L.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

23rd North American Catalysis Society Meeting (NAM23), Louisville, US, 02/06/2013 - 07/06/2013

[Poster] Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations

Authors

Moors S. L.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations, Villars, CH, 03/02/2013 - 08/02/2013

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

You are here

Samuel Moors

Publications

A1 publications

Published

2016

2015

2014

2013

2011

2009

2008

2006

2012

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2013

Talks

2015

2014

2013

2012

Posters

2015

2014

2013

Contact information

References