Saron Catak

Guest associate professor (EA17)
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903 (from January 1, 2019: Technologiepark 46)​, 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

2018

Use of 3-Hydroxy-4-(trifluoromethyl)azetidin-2-ones as Building Blocks for the Preparation of Trifluoromethyl-Containing Aminopropanes, 1,3-Oxazinan-2-ones, Aziridines, and 1,4-Dioxan-2-ones, H.D. Thi, G. Le Nhat Thuy, S. Catak, V. Van Speybroeck, T. Van Nguyen, M. D'Hooghe, Synthesis-Stuttgart, 50, 1439-1456, 2018, IF: 2.650, 22/59 [Q2]
Theoretical Insight into the Regioselective Ring-Expansions of Bicyclic Aziridinium Ions, E. Birsen Boydas, G. Tanriver, M. D'Hooghe, H-J. Ha, V. Van Speybroeck, S. Catak, Organic & Biomolecular Chemistry, 16 (5), 796-806, 2018, IF: 3.564, 14/59 [Q1]

2017

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, 82 (19), 10092–10109, 2017, IF: 4.849, 8/59 [Q1]
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: 8.668, 17/166 [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: 4.849, 8/59 [Q1]

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]
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]
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]

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]
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]
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]
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]
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]
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]
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

Keynote / Plenary / 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, Sun, 17/07/2016 to Thu, 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, Sun, 16/08/2015 to Thu, 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, Fri, 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, Wed, 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, Wed, 13/06/2012 to Fri, 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, Sun, 25/03/2012 to Thu, 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, Thu, 14/10/2010 to Sat, 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, Wed, 17/03/2010 to Thu, 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, Wed, 17/03/2010 to Thu, 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, Tue, 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, Mon, 24/10/2016 to Wed, 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, Sun, 03/07/2016 to Wed, 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, Fri, 17/10/2014 to Sat, 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, Fri, 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, Fri, 13/06/2014 to Mon, 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, Tue, 22/10/2013 to Fri, 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, Sun, 11/08/2013 to Fri, 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, Mon, 07/01/2013 to Fri, 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, Sun, 02/09/2012 to Fri, 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, Sun, 15/07/2012 to Fri, 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, Fri, 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, Thu, 01/12/2011 to Fri, 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, Thu, 01/12/2011 to Fri, 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, Mon, 21/11/2011 to Tue, 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, Wed, 28/09/2011 to Sat, 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, Mon, 05/09/2011 to Fri, 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, Mon, 29/08/2011 to Fri, 02/09/2011
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, Sun, 17/07/2011 to Fri, 22/07/2011
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, Sun, 17/07/2011 to Fri, 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, Wed, 30/06/2010 to Sat, 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, Wed, 30/06/2010 to Sat, 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, Mon, 31/08/2009 to Fri, 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, Mon, 31/08/2009 to Fri, 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, Mon, 22/06/2009 to Sat, 27/06/2009