Saron Catak

Guest associate professor (EA17)
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903, 9052 Zwijnaarde
Office n°-

Ab initio molecular modeling of
- Organic reactions in solution
- Biological reactions in proteins
- Reactivity of heterocyclic systems
- Reactions on surfaces
- Polymer kinetics

A1 publications

Submitted / In revision / In press

Asymmetric synthesis of 3,4-disubstituted 2-(trifluoromethyl)pyrrolidines through rearrangement of chiral 2-(2,2,2-trifluoro-1-hydroxyethyl)azetidines , J. Dolfen, E. Birsen Boydas, V. Van Speybroeck, S. Catak, K. Van Hecke, M. D'Hooghe , Journal of Organic Chemistry , Submitted , 2017
Selectivity in stepwise (4+3) cycloadditions of furfuryl cations: stereocontrol by highly organized transition states in a nonstop cycloaddition mechanism , D. Hertsen, B. Denoo, O. N. Avci, V. Van Speybroeck, J. Winne, S. Catak , Chemistry - A European Journal , Submitted , 2017 , IF: 5.771 , 24/163 [Q1]

2017

Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions , H.A. Houck, K. De Bruycker, S. Billiet, B. Dhanis, H. Goossens, S. Catak, V. Van Speybroeck, J.M. Winne, F. Du Prez , Chemical Science , 8 (4), 3098-3108 , 2017 , IF: 9.144 , 14/163 [Q1]
Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems: mechanistic insights on regioselectivity , W. Debrouwer, D. Hertsen, T.S.A Heugebaert, E. Birsen Boydas, V. Van Speybroeck, S. Catak, C.V. Stevens , Journal of Organic Chemistry , 82 (1), 188–201 , 2017 , IF: 4.785 , 7/59 [A1]

2016

Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach , T. Furuncuoğlu, B. Kura, S. Catak, H. Goossens, V. Van Speybroeck, M. Waroquier, V. Aviyente , European Polymer Journal , 83, 67–76 , 2016 , IF: 3.485 , 13/85 [Q1]
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

PPV Polymerization via the Gilch Route: Diradical Character of Monomers , J.D. Nikolic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak , Chemistry - A European Journal , 21, 19176-19185 , 2015 , IF: 5.771 , 24/163 [Q1]
Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines , P. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, S. Catak, J. van Hest, V. Van Speybroeck, R. Hoogenboom , Journal of Polymer Science Part A: Polymer Chemistry , 7 (17), 2711-2719 , 2015 , IF: 3.113 , 4/85 [Q1]
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 , H. Goossens, T.S.A Heugebaert, B. Dereli, M. Van Overtveldt, O. Karahan, I. Doğan, M. Waroquier, V. Van Speybroeck, V. Aviyente, S. Catak, C.V. Stevens , European Journal of Organic Chemistry , 2015 (6), 1211–1217 , 2015 , IF: 3.068 , 17/59 [Q2]
On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes , H. Goossens, J.M. Winne, S. Wouters, L. Hermosilla, P. J. De Clercq, M. Waroquier, V. Van Speybroeck, S. Catak , Journal of Organic Chemistry , 80 (5) 2609-2620 , 2015 , IF: 4.785 , 7/59 [Q1]
Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer , P.J.M. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, M.A. Boerman, H. Goossens, S. Catak, J.C.M. van Hest, V. Van Speybroeck, R. Hoogenboom , Polymer Chemistry , 6, 514-518 , 2015 , IF: 5.687 , 4/85 [Q1]

2013

Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling , H. Goossens, S. Catak, M. Glassner, V. De La Rosa, B. Monnery, F. De Proft, V. Van Speybroeck, R. Hoogenboom , ACS Macro Letters , 2, 651-654 , 2013 , IF: 5.242 , 6/82 [Q1]
Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity , K. Mollet, H. Goossens, N. Piens, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe , Chemistry - A European Journal , 19 (10), 3383-3396 , 2013 , IF: 5.696 , 22/148 [Q1]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields , A. De Blieck, S. Catak, W. Debrouwer, J. Drabowicz, K. Hemelsoet, T. Verstraelen, M. Waroquier, V. Van Speybroeck, C. Stevens , European Journal of Organic Chemistry , 2013 (6), 1058-1067 , 2013 , IF: 3.154 , 14/58 [Q1]

2012

Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds , A. Yıldırım, A. Konuklar, S. Catak, V. Van Speybroeck, M. Waroquier, I. Doğan, V. Aviyente , Chemistry - A European Journal , 18 (40), 12725-12732 , 2012 , IF: 5.831 , 21/152 [Q1]
Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics , B. Dogan, S. Catak, V. Van Speybroeck, M. Waroquier, V. Aviyente , Polymer , 53 (15), 3211-3219 , 2012 , IF: 3.379 , 15/83 [Q1]
Diastereoselective aldol reaction of zincated 3-chloro-3-methyl-1- azaallylic anions as key-step in the synthesis of 1,2,3,4- tetrasubstituted 3-chloroazetidines , S. Mangelinckx, B. De Sterck, F. Colpaert, S. Catak, J. Jacobs, S. Rooryck, M. Waroquier, V. Van Speybroeck, N. De Kimpe , Journal of Organic Chemistry , 77 (7), 3415–3425 , 2012 , IF: 4.564 , 9/55 [Q1]
Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines , S. Stankovic, H. Goossens, S. Catak, M. Tezcan, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe , Journal of Organic Chemistry , 77, 3181-3190 , 2012 , IF: 4.564 , 9/55 [Q1]
Regioselectivity in the ring opening of non-activated aziridines , S. Stankovic, M. D'Hooghe, S. Catak, M. Waroquier, V. Van Speybroeck, N. De Kimpe, H-J. Ha , Chemical Society Reviews , 41, 643-665 , 2012 , IF: 24.892 , 2/152 [Q1]

2011

Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations , J.M. Winne, S. Catak, M. Waroquier, V. Van Speybroeck , Angewandte Chemie int. Ed. , 50 (50) 11990–11993 , 2011 , IF: 13.455 , 7/152 [Q1]
Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study , H. Goossens, K. Vervisch, S. Catak, S. Stankovic, M. D'Hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Journal of Organic Chemistry , 76 (21), 8698-8709 , 2011 , IF: 4.450 , 9/56 [Q1]
Competitive Reactions of Organophosphorus Radicals on Coke Surfaces , S. Catak, K. Hemelsoet, L. Hermosilla, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 17 (43), 12027–12036 , 2011 , IF: 5.925 , 18/152 [Q1]
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , K. Mollet, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe , Journal of Organic Chemistry , 76 (20), 8364–8375 , 2011 , IF: 4.450 , 9/56 [Q1]
Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone , K. Stevens, D.D. Claeys, S. Catak, S. Figaroli, M. Hocek, J.M. Tromp, S. Schürch, V. Van Speybroeck, A. Madder , Chemistry - A European Journal , 17 (25), 6940-6953 , 2011 , IF: 5.925 , 18/152 [Q1]
Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism , S. Stankovic, S. Catak, M. D'Hooghe, H. Goossens, K. Abbaspour Tehrani, P. Bogaert, M. Waroquier, V. Van Speybroeck, N. De Kimpe , Journal of Organic Chemistry , 76 (7), 2157-2167 , 2011 , IF: 4.450 , 9/56 [Q1]

2010

Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization , S. Catak, M. D'Hooghe, T. Verstraelen, K. Hemelsoet, A. Van Nieuwenhove, H-J. Ha, M. Waroquier, N. De Kimpe, V. Van Speybroeck , Journal of Organic Chemistry , 75 (13), 4530–4541 , 2010 , IF: 4.002 , 8/56 [Q1]
Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV) , L. Hermosilla, S. Catak, V. Van Speybroeck, M. Waroquier, J. Vandenbergh, F. Motmans, P. Adriaensens, L. Lutsen, T. Cleij, D. Vanderzande , Macromolecules , 43 (18), 7424–7433 , 2010 , IF: 4.838 , 5/79 [Q1]
Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways , M. D'Hooghe, S. Catak, S. Stankovic, M. Waroquier, Y. Kim, H-J. Ha, V. Van Speybroeck, N. De Kimpe , European Journal of Organic Chemistry , 25, 4920-4931 , 2010 , IF: 3.206 , 13/56 [Q1]
Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions , S. Catak, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Journal of Organic Chemistry , 75 (3), 885–896 , 2010 , IF: 4.002 , 8/56 [Q1]
Comparative study of various normal mode analysis techniques based on partial Hessians , A. Ghysels, V. Van Speybroeck, E. Pauwels, S. Catak, B.R. Brooks, D. Van Neck, M. Waroquier , Journal of Computational Chemistry , 31 (5), 994-1007 , 2010 , IF: 4.050 , 28/147 [Q1]
A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols , B. Dedeoglu, S. Catak, K.N. Houk, V. Aviyente , ChemCatChem , 2 (9), 1122-1129 , 2010 , IF: 3.345 , 36/127 [Q2]

2009

Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromideversushydride , S. Young Yun, S. Catak, W. Koo Lee, M. D'Hooghe, N. De Kimpe, V. Van Speybroeck, M. Waroquier, Y. Kim, H-J. Ha , Chemical Communications , (18), 2508-2510 , 2009 , IF: 5.504 , 15/137 [Q1]

A2 publications

B publications

2014

Reactivity of Aziridinium Saits in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach , H. Goossens, D. Hertsen, S. Catak, M. D'Hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Springer [De Proft, Frank, Geerlings, Paul (Eds.)] , ISBN 9783642451485 , 2014

P1 publications

Invited talks

Talks

2016

The CROP reaction of 2-oxazolines in silico , D. Hertsen, H. Goossens, R. Hoogenboom, V. Van Speybroeck, S. Catak , Macro 2016 , Istanbul, Turkey , zo, 17/07/2016 tot do, 21/07/2016

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 , zo, 16/08/2015 tot do, 20/08/2015

2014

Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes , H. Goossens, J. Winne, S. Wouters, P. J. De Clercq, M. Waroquier, V. Van Speybroeck, S. Catak , MOLCHEM2014 , Istanbul, Turkey , vr, 19/12/2014

2013

Kinetic and Mechanistic Study on the radical PPV polymerization via the Gilch route including diradical character of different monomers and dimers , J. Durdevic, S. Catak, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , wo, 18/09/2013

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 , wo, 13/06/2012 tot vr, 15/06/2012
Effect of the (n +1) residue on peptide deamidation , S. Catak, J. Felix, V. Van Speybroeck, M. Waroquier, E. Pauwels , ACS Spring 2012 National Meeting & Exposition , San Diego, USA , zo, 25/03/2012 tot do, 29/03/2012

2010

QM Metadynamics Study on Peptide Deamidation , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , Chemical Physics Congress-IX , Cesme, Izmir, Turkey , do, 14/10/2010 tot za, 16/10/2010
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 , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , wo, 17/03/2010 tot do, 25/03/2010
QM metadynamics study on asparagine deamidation in proteins , S. Catak, B. De Sterck, M. Waroquier, V. Van Speybroeck , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , wo, 17/03/2010 tot do, 25/03/2010
DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins , S. Catak, B. De Sterck, G. Monard, M.F. Ruiz-López, V. Aviyente, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 9th edition (QCB9) , Louvain-la-Neuve, Belgium , di, 26/01/2010

Posters

2016

The cationic ring opening of 2-oxazolines: a theoretical rationalisation , D. Hertsen, H. Goossens, R. Hoogenboom, S. Catak, V. Van Speybroeck , Chemical Research in Flanders , Blankenberge, Belgium , ma, 24/10/2016 tot wo, 26/10/2016
Stereoselectivity in furfuryl cation (4+3) cycloadditions , B. Denoo, D. Hertsen, V. Van Speybroeck, S. Catak, J.M. Winne , ECHC 2016 XXVII European Colloquium on Heterocyclic Chemistry , Amsterdam, Netherlands , zo, 03/07/2016 tot wo, 06/07/2016

2014

Theoretical Rationalization of the Propagation Rate Order of 2-Methyl-2-oxazoline and a Methyl Ester Functionalized 2-Oxazoline in Cationic Ring-opening Polymerizations , D. Hertsen, S. Catak, H. Goossens, P.J.M. Bouten, B. Monnery, V. Van Speybroeck, R. Hoogenboom , XIth Chemical Physics Congress (CPC-XI) , Istanbul, Turkey , vr, 17/10/2014 tot za, 18/10/2014
Theoretical Rationalization of the Cationic Ring-opening Polymerization of a Methyl Ester Functionalized 2-Oxazoline Monomer , D. Hertsen, H. Goossens, S. Catak, P.J.M. Bouten, M. Vergaelen, B. Monnery, J.C.M. van Hest, R. Hoogenboom, V. Van Speybroeck , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , vr, 19/09/2014
PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers , J. Durdevic, S. Catak, S. Wouters, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Promoting Female excellence in Theoretical and Computational Chemistry II , Oslo, Norway , vr, 13/06/2014 tot ma, 16/06/2014

2013

DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , J. Durdevic, S. Catak, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Structure-property relationships of molecular precursors to organic electronics , Lausanne, Switzerland , di, 22/10/2013 tot vr, 25/10/2013
Computational Rationalization of the Ring Transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams , H. Goossens, S. Catak, K. Mollet, N. Piens, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck , 44th IUPAC World Chemistry Congress , Istanbul, Turkey , zo, 11/08/2013 tot vr, 16/08/2013
DFT calculations on Aziridines within the supermolecule approach , H. Goossens, S. Catak, S. Stankovic, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck , MolSim-2013 , Amsterdam, The Netherlands , ma, 07/01/2013 tot vr, 18/01/2013

2012

DFT calculations on Aziridines within the supermolecule approach , H. Goossens, S. Catak, S. Stankovic, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Theory and Applications of Comoutational Chemistry (TACC-2012) , Pavia, Italy , zo, 02/09/2012 tot vr, 07/09/2012
Selective Transformation of 2-Bromomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , S. Stankovic, M. D'Hooghe, S. Catak, H. Goossens, M. Waroquier, V. Van Speybroeck, K. Abbaspour Tehrani, N. De Kimpe , BOSS XIII - Belgian Organic Synthesis Symposium , KU Leuven Belgium , zo, 15/07/2012 tot vr, 20/07/2012
Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions , D. Hertsen, S. Catak, M. Waroquier, M. D'Hooghe, N. De Kimpe, V. Van Speybroeck , QCB10 , Brussels, Belgium , vr, 10/02/2012

2011

Selective Transformation of 2-Halomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , S. Stankovic, M. D'Hooghe, S. Catak, H. Goossens, M. Waroquier, V. Van Speybroeck, K. Abbaspour Tehrani, N. De Kimpe , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , do, 01/12/2011 tot vr, 02/12/2011
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , K. Mollet, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , do, 01/12/2011 tot vr, 02/12/2011
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , S. Catak, L. Hermosilla, B. Champagne, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP) , Leuven, Belgium , ma, 21/11/2011 tot di, 22/11/2011
Peptide Deamidation: Effect of Neighboring Residues , S. Catak, J. Felix, S.N. Savvides, V. Van Speybroeck, M. Waroquier, E. Pauwels , Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa) , Konstanz, Germany , wo, 28/09/2011 tot za, 01/10/2011
Deamidation of Peptides: Succinimide Hydrolysis Pathways , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , CPMD 2011 , Barcelona, Spain , ma, 05/09/2011 tot vr, 09/09/2011
Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide , H. Goossens, S. Catak, F. De Proft, P. Geerlings, M. Waroquier, V. Van Speybroeck , 14th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Athens, Greece , ma, 29/08/2011 tot vr, 02/09/2011
Competitive Pathways For Peptide Deamidation , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , zo, 17/07/2011 tot vr, 22/07/2011
Modeling Ring-chain-ring Tautomerization of N-(o-aryl)-4-Hydroxy-2-oxazolidinone Derivatives , A. Yıldırım, A. Konuklar, S. Catak, V. Van Speybroeck, M. Waroquier, I. Doğan, V. Aviyente , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , zo, 17/07/2011 tot vr, 22/07/2011

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 , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , wo, 30/06/2010 tot za, 03/07/2010
QM Metadynamics Study on Succinimide Hydrolysis , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , wo, 30/06/2010 tot za, 03/07/2010

2009

QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins , S. Catak, B. De Sterck, E. Pauwels, G. Monard, M.F. Ruiz-López, V. Aviyente, M. Waroquier, V. Van Speybroeck , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , ma, 31/08/2009 tot vr, 04/09/2009
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 , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France , ma, 31/08/2009 tot vr, 04/09/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations , B. De Sterck, S. Catak, M. Waroquier, V. Van Speybroeck , 13th ICQC congres , Helsinki, Finland , ma, 22/06/2009 tot za, 27/06/2009