Thomas Wim Hamelryck
Professor
Computational and RNA Biology
Ole Maaløes Vej 5
2200 København N.
Programming Languages and Theory of Computing
Universitetsparken 5
2100 København Ø
- 2024
- Published
AI Implementation and Capability Development in Manufacturing: An Action Research Case
Eklöf, Jon, Snis, U. L., Hamelryck, Thomas Wim, Grima, A. & Rønning, Ola, 2024, Proceedings of the 57th Hawaii International Conference on System Sciences - HICSS 2024. Hawaii International Conference on System Sciences, 10 p.Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
- Accepted/In press
Abstraction, mimesis and the evolution of deep learning
Eklöf, Jon, Hamelryck, Thomas Wim, Last, C., Grima, A. & Snis, U. L., 2024, (Accepted/In press) In: AI and Society. 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 2022
- Published
Mixture Models for Spherical Data with Applications to Protein Bioinformatics
Mardia, K. V., Barber, S., Burdett, P. M., Kent, J. T. & Hamelryck, Thomas Wim, 2022, Directional Statistics for Innovative Applications: A Bicentennial Tribute to Florence Nightingale. Springer, p. 15-32 (Forum for Interdisciplinary Mathematics).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Persistent Topology of Protein Space
Hamilton, W., Borgert, J. E., Hamelryck, Thomas Wim & Marron, J. S., 2022, Research in Computational Topology 2. Springer, p. 223-244 (Association for Women in Mathematics Series, Vol. 30).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- 2021
- Published
Efficient Generative Modelling of Protein Structure Fragments using a Deep Markov Model
Thygesen, Christian Bahne, Al-Sibahi, A. S., Steenmanns, C. S., Sanz Moreta, Lys, Sørensen, A. B. & Hamelryck, Thomas Wim, 2021, International Conference on Machine Learning, 18-24 July 2021, Virtual. PMLR, p. 10258-10267 (Proceedings of Machine Learning Research, Vol. 139).Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
- Published
Time-efficient Bayesian Inference for a (Skewed) von Mises Distribution on the Torus in a Deep Probabilistic Programming Language
Rønning, Ola, Ley, C., Mardia, K. V. & Hamelryck, Thomas Wim, 2021, 2021 IEEE International Conference on Multisensor Fusion and Integration for Intelligent Systems (MFI). IEEE, p. 1-8Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
- 2020
- Published
Bayesian protein superposition using Hamiltonian Monte Carlo
Sanz Moreta, Lys, Al-Sibahi, A. S. & Hamelryck, Thomas Wim, Oct 2020, Proceedings - IEEE 20th International Conference on Bioinformatics and Bioengineering, BIBE 2020. IEEE, p. 1-11 9288019Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
- Published
A community proposal to integrate structural bioinformatics activities in ELIXIR (3D-Bioinfo Community) [version 1; peer review: 1 approved, 3 approved with reservations]
Orengo, C., Velankar, S., Wodak, S., Zoete, V., Bonvin, A. M. J. J., Elofsson, A., Feenstra, K. A., Gerloff, D. L., Hamelryck, T., Hancock, J. M., Helmer-Citterich, M., Hospital, A., Orozco, M., Perrakis, A., Rarey, M., Soares, C., Sussman, J. L., Thornton, J. M., Tuffery, P., Tusnady, G. & 3 others, , 2020, In: F1000Research. 9, 27 p., 278.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
GISA: using Gauss Integrals to identify rare conformations in protein structures
Grønbæk, Christian, Hamelryck, Thomas Wim & Røgen, P., 2020, In: PeerJ. 8, 16 p., e9159.Research output: Contribution to journal › Journal article › Research › peer-review
- 2019
- Published
A Probabilistic Programming Approach to Protein Structure Superposition
Sanz Moreta, Lys, Al-Sibahi, A. S., Theobald, D., Bullock, W., Rommes, B. N., Manoukian, Andreas & Hamelryck, Thomas Wim, 2019, 2019 IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology, CIBCB 2019. Baruzzo, G., Daberdaku, S., Di Camillo, B., Furini, S., Giordano, E. D. & Nicosia, G. (eds.). IEEE, 5 p. 8791469Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
- Published
Langevin diffusions on the torus: estimation and applications
García-Portugués, E., Sørensen, Michael, Mardia, K. V. & Hamelryck, Thomas Wim, 2019, In: Statistics and Computing. 29, 1, p. 1-22 22 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 2018
- Published
MyPMFs: a simple tool for creating statistical potentials to assess protein structural models
Postic, G., Hamelryck, Thomas Wim, Chomilier, J. & Stratmann, D., 2018, In: Biochimie. 151, p. 37-41 5 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Probabilistic Programming for Voucher Information Extraction: Preliminary Practical Experiences
Al-Sibahi, A. S., Hamelryck, Thomas Wim & Henglein, Fritz, 2018.Research output: Contribution to conference › Poster › Research
- Published
Toroidal Diffusions and Protein Structure Evolution
Garcia Portugues, E., Golden, M., Sørensen, Michael, Mardia, K. V., Hamelryck, Thomas Wim & Hein, J., 2018, Applied Directional Statistics: Modern Methods and Case Studies. Ley, C. & Verdebout, H. (eds.). CRC Press, 34 p.Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- 2017
- Published
A Generative Angular Model of Protein Structure Evolution
Golden, M., Garcia-Portugues, E., Sørensen, Michael, Mardia, K. V., Hamelryck, Thomas Wim & Hein, J., Aug 2017, In: Molecular Biology and Evolution. 34, 8, p. 2085-2100Research output: Contribution to journal › Journal article › Research › peer-review
- 2016
- Published
Bayesian inference of protein ensembles from SAXS data
Antonov, L. D., Olsson, S., Boomsma, Wouter & Hamelryck, Thomas Wim, 2016, In: Physical Chemistry Chemical Physics. 18, 8, p. 5832-5838 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Computational redesign of thioredoxin is hypersensitive towards minor conformational changes in the backbone template
Johansson, Kristoffer Enøe, Johansen, Nicolai Tidemand, Christensen, S., Horowitz, S., Bardwell, J. C. A., Olsen, Johan Gotthardt, Willemoës, Martin, Lindorff-Larsen, Kresten, Ferkinghoff-Borg, J., Hamelryck, Thomas Wim & Winther, Jakob R., 2016, In: Journal of Molecular Biology. 428, 21, p. 4361-4377 17 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 2015
- Published
Bayesian inference of protein structure from chemical shift data
Bratholm, L. A., Christensen, A. S., Hamelryck, Thomas Wim & Jensen, Jan Halborg, 2015, In: PeerJ. 3, 19 p., e861.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Proteins, physics and probability kinematics: a Bayesian formulation of the protein folding problem
Hamelryck, Thomas Wim, Boomsma, Wouter, Ferkinghoff-Borg, J., Foldager, J. I., Frellsen, J., Haslett, J. & Theobald, D., 2015, Geometry driven statistics. Dryden, I. L. & Kent, J. T. (eds.). Wiley, p. 356-376 21 p.Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- 2014
- Published
Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts
Boomsma, Wouter, Tian, P., Frellsen, J., Ferkinghoff-Borg, J., Hamelryck, Thomas Wim, Lindorff-Larsen, Kresten & Vendruscolo, M., 2014, In: Proceedings of the National Academy of Sciences of the United States of America. 111, 38, p. 13852-13857 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method
Valentin, J., Andreetta, C., Boomsma, Wouter, Bottaro, S., Ferkinghoff-Borg, J., Frellsen, J., Mardia, K. V., Tian, P. & Hamelryck, Thomas Wim, 2014, In: Proteins: Structure, Function, and Bioinformatics. 82, 2, p. 288-299 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
FragBuilder: an efficient Python library to setup quantum chemistry calculations on peptides models
Christensen, A. S., Hamelryck, Thomas Wim & Jensen, Jan Halborg, 2014, In: PeerJ. 2, e277.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Probabilistic determination of native state ensembles of proteins
Olsson, S., Vögeli, B. R., Cavalli, A., Boomsma, Wouter, Ferkinghoff-Borg, J., Lindorff-Larsen, Kresten & Hamelryck, Thomas Wim, 2014, In: Journal of Chemical Theory and Computation. 10, 8, p. 3484-3491 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 2013
- Published
A simple probabilistic model of multibody interactions in proteins
Johansson, Kristoffer Enøe & Hamelryck, Thomas Wim, 2013, In: Proteins: Structure, Function, and Bioinformatics. 81, 8, p. 1340-1350 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Combining the multicanonical ensemble with generative probabilistic models of local biomolecular structure
Frellsen, J., Hamelryck, Thomas Wim & Ferkinghoff-Borg, J., 2013, Proceedings of the 59th World Statistics Congress of the International Statistical Institute, 2013 . Hague, p. 139-144 6 p.Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research
- Published
Inference of structure ensembles of flexible biomolecules from sparse, averaged data
Olsson, S., Frellsen, J., Boomsma, Wouter, Mardia, K. V. & Hamelryck, Thomas Wim, 2013, In: PLoS ONE. 8, 11, 7 p., e79439.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
PHAISTOS: a framework for Markov chain Monte Carlo simulation and inference of protein structure
Boomsma, Wouter, Frellsen, J., Harder, T. P., Bottaro, S., Johansson, Kristoffer Enøe, Tian, P., Stovgaard, K., Andreetta, C., Olsson, S., Valentin, J., Antonov, L. D., Christensen, A. S., Borg, M., Jensen, Jan Halborg, Lindorff-Larsen, Kresten, Ferkinghoff-Borg, J. & Hamelryck, Thomas Wim, 2013, In: Journal of Computational Chemistry. 34, 19, p. 1697-1705 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Parallel GPGPU Evaluation of Small Angle X-ray Scattering Profiles in a Markov Chain Monte Carlo Framework
Antonov, L. D., Andreetta, C. & Hamelryck, Thomas Wim, 2013, Biomedical Engineering Systems and Technologies. Gabriel, J., Schier, J. & Huffel, S. V. (eds.). Springer Science+Business Media, Vol. 357. p. 222-235 14 p. (Communications in Computer and Information Science).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Phaistos user manual
Boomsma, Wouter, Bottaro, S., Hamelryck, Thomas Wim, Frellsen, J., Andreetta, C., Borg, M., Harder, T., Johansson, Kristoffer Enøe, Stovgaard, K. & Tian, P., 2013, 90 p.Research output: Book/Report › Book › Education
- Published
Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics
Christensen, A. S., Linnet, T. E., Borg, M., Boomsma, Wouter, Lindorff-Larsen, Kresten, Hamelryck, Thomas Wim & Jensen, Jan Halborg, 2013, In: PLoS ONE. 8, 12, 10 p., e84123.Research output: Contribution to journal › Journal article › Research › peer-review
- 2012
- Published
An Overview of Bayesian Inference and Graphical Models
Hamelryck, Thomas Wim, 2012, Bayesian Methods in Structural Bioinformatics. Hamelryck, T., Mardia, K. & Ferkinghoff-Borg, J. (eds.). Springer, p. 3-48 46 p. (Statistics for Biology and Health, Springer).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
An efficient null model for conformational fluctuations in proteins
Harder, T. P., Bottaro, S., Boomsma, Wouter, Olsson, S., Ferkinghoff-Borg, J. & Hamelryck, Thomas Wim, 2012, In: Structure. 20, 6, p. 1028-1039 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Bayesian methods in structural bioinformatics
Hamelryck, Thomas Wim (ed.), Mardia, K. (ed.) & Ferkinghoff-Borg, J. (ed.), 2012, Springer. 377 p. (Statistics for Biology and Health).Research output: Book/Report › Book › Research › peer-review
- Published
Fast large-scale clustering of protein structures using Gauss integrals
Harder, T. P., Borg, M., Boomsma, Wouter, Røgen, P. & Hamelryck, Thomas Wim, 2012, In: Bioinformatics. 28, 4, p. 510-515 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Mixtures of concentrated multivariate sine distributions with applications to bioinformatics
Mardia, K. V., Kent, J. T., Zhang, Z., Taylor, C. C. & Hamelryck, Thomas Wim, 2012, In: Journal of Applied Statistics. 39, 11, p. 2475-2492 18 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the Physical Relevance and Statistical Interpretation of Knowledge-Based Potentials
Borg, M., Hamelryck, Thomas Wim & Ferkinghoff-Borg, J., 2012, Bayesian Methods in Structural Bioinformatics. Hamelryck, T., Mardia, K. & Ferkinghoff-Borg, J. (eds.). Springer Publishing Company, p. 97-124 28 p. (Statistics for Biology and Health, Springer).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Probabilistic models of local biomolecular structure and their applications
Boomsma, Wouter, Frellsen, J. & Hamelryck, Thomas Wim, 2012, Bayesian methods in structural bioinformatics. Hamelryck, T., Mardia, K. & Ferkinghoff-Borg, J. (eds.). Springer, p. 233-254 22 p. (Statistics for Biology and Health, Springer).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Subtle Monte Carlo updates in dense molecular systems
Bottaro, S., Boomsma, Wouter, Johansson, Kristoffer Enøe, Andreetta, C., Hamelryck, Thomas Wim & Ferkinghoff-Borg, J., 2012, In: Journal of Chemical Theory and Computation. 8, 2, p. 695-702 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Towards a general probabilistic model of protein structure: the reference ratio method
Frellsen, J., Mardia, K. V., Borg, M., Ferkinghoff-Borg, J. & Hamelryck, Thomas Wim, 2012, Bayesian methods in structural bioinformatics. Hamelryck, T., Mardia, K. & Ferkinghoff-Borg, J. (eds.). Springer, p. 125-134 10 p. (Statistics for Biology and Health).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- 2011
- Published
A statistical view on the reference ratio method
Mardia, K., Frellsen, J., Borg, M., Ferkinghoff-Borg, J. & Hamelryck, Thomas Wim, 2011. 6 p.Research output: Contribution to conference › Paper › Research
- Published
Efficient, non-disruptive local moves for Monte Carlo sampling of proteins
Bottaro, S., Boomsma, Wouter, Johansson, Kristoffer Enøe, Andreetta, C., Hamelryck, Thomas Wim & Ferkinghoff-Borg, J., 2011, Next Generation Statistics in Biosciences: Proceedings of the 30th Leeds Annual Statistical Research (LASR) Workshop. Mardia, K. V., Gusnanto, A., Riley, A. D. & Voss, J. (eds.). University of Leeds, p. 127 1 p.Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Research
- Published
Generative probabilistic models extend the scope of inferential structure determination
Olsson, S., Boomsma, Wouter, Frellsen, J., Bottaro, S., Harder, T. P., Ferkinghoff-Borg, J. & Hamelryck, Thomas Wim, 2011, In: Journal of Magnetic Resonance. 213, 1, p. 182-186 5 p.Research output: Contribution to journal › Letter › Research › peer-review
- Published
Iterative ratio method: a formal justification for the potentials of mean force
Valentin, J., Andreetta, C., Paluszewski, M., Borg, M., Frellsen, J., Paulsen, J., Boomsma, Wouter, Bottaro, S., Ferkinghoff-Borg, J. & Hamelryck, Thomas Wim, 2011. 1 p.Research output: Contribution to conference › Poster › Research
- 2010
- Published
Beyond rotamers: a generative, probabilistic model of side chains in proteins
Harder, T., Boomsma, Wouter, Paluszewski, M., Frellsen, J., Johansson, Kristoffer Enøe & Hamelryck, Thomas Wim, 1 Jan 2010, In: B M C Bioinformatics. 11, p. 306Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models
Stovgaard, K., Andreetta, C., Ferkinghoff-Borg, J. & Hamelryck, Thomas Wim, 1 Jan 2010, In: B M C Bioinformatics. 11, p. 429Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Mocapy++ - a toolkit for inference and learning in dynamic Bayesian networks
Paluszewski, M. & Hamelryck, Thomas Wim, 2010, In: BMC Bioinformatics. 11, Suppl 1, 6 p., 126.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Potentials of mean force for protein structure prediction vindicated, formalized and generalized
Hamelryck, Thomas Wim, Borg, M., Paluszewski, M., Paulsen, J., Frellsen, J., Andreetta, C., Boomsma, Wouter, Bottaro, S. & Ferkinghoff-Borg, J., 2010, In: PLoS ONE. 5, 11, 11 p., e13714.Research output: Contribution to journal › Journal article › Research › peer-review
- 2009
- Published
A probabilistic approach to protein structure prediction: PHAISTOS in CASP8
Borg, M., Boomsma, Wouter, Ferkinghoff-Borg, J., Frellsen, J., Harder, T. P., Mardia, K., Røgen, P., Stovgaard, K. & Hamelryck, Thomas Wim, 2009, LASR 2009 — Statistical Tools for Challenges in Bioinformatics. Proceedings. Gusnanto, A., Mardia, K. V. & Fallaize, C. J. (eds.). University of Leeds, p. 65-70 6 p.Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
- Published
A probabilistic approach to protein structureprediction: PHAISTOS in CASP8
Borg, M., Boomsma, Wouter, Ferkinghoff-Borg, J., Frellsen, J., Harder, T. P., Mardia, K. V., Røgen, P., Stovgaard, K. & Hamelryck, Thomas Wim, 2009, In: School of Mathematics. p. 65-70Research output: Contribution to journal › Journal article › Research › peer-review
- Published
A probabilistic model of RNA conformational space
Frellsen, J., Moltke, Ida, Thiim, M., Mardia, K. V., Ferkinghoff-Borg, J. & Hamelryck, Thomas Wim, 2009, In: PLoS Computational Biology. 5, 6, p. e1000406Research output: Contribution to journal › Journal article › Research › peer-review
ID: 5765
Most downloads
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2308
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Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
1788
downloads
Parallel GPGPU Evaluation of Small Angle X-ray Scattering Profiles in a Markov Chain Monte Carlo Framework
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
Published -
1469
downloads
A probabilistic model of RNA conformational space
Research output: Contribution to journal › Journal article › Research › peer-review
Published