We are a theoretical group located at the Centre of New Technolgies (CeNT), University of Warsaw, Poland.
We apply physical models to describe and simulate biological molecules in order to gain insight into principles governing their structure, dynamics and function.
We are particularly interested in the interplay between the molecules themselves and aqueous environment they live in. To this end, we are studying conformation dependent protein hydration free energies, investigate the role buried water molecules, and develop new theoretical approaches to describe macromolecular hydration.
Piotr Setny, PhD
email: p.setny@dev.dev.cent.uw.edu.pl/en
phone: +48 22 55 43660
room: 4006
www: http://setnylab.dev.dev.cent.uw.edu.pl/en
phone: +48 22 55 43660
room: 4006
www: http://setnylab.dev.dev.cent.uw.edu.pl/en
Group Leader:
Piotr Setny, PhD
PhD students:
Anita Dudek, Msc
Marta Dorota Wiśniewska, MSc
Alumni:
Marta D. Wiśniewska
Piotr Setny, PhD
PhD students:
Anita Dudek, Msc
Marta Dorota Wiśniewska, MSc
Alumni:
Marta D. Wiśniewska
Water-mediated conformational preselection mechanism in substrate binding cooperativity to protein kinase A
Setny, P., & Wiśniewska, M. D. (2018)
A. Proceedings of the National Academy of Sciences, 115(15), 3852-3857
Setny, P., & Wiśniewska, M. D. (2018)
A. Proceedings of the National Academy of Sciences, 115(15), 3852-3857
Charged N-terminus of Influenza Fusion Peptide Facilitates Membrane Fusion
Worch, R., Dudek, A., Krupa, J., Szymaniec, A., & Setny, P. (2018)
International journal of molecular sciences, 19(2), 578
Worch, R., Dudek, A., Krupa, J., Szymaniec, A., & Setny, P. (2018)
International journal of molecular sciences, 19(2), 578
Three conserved C-terminal residues of influenza fusion peptide alter its behavior at the membrane interface.
Worch, R., Krupa, J., Filipek, A., Szymaniec, A., & Setny, P. (2017).
Biochimica et Biophysica Acta (BBA)-General Subjects, 1861(2), 97-105.
Worch, R., Krupa, J., Filipek, A., Szymaniec, A., & Setny, P. (2017).
Biochimica et Biophysica Acta (BBA)-General Subjects, 1861(2), 97-105.
Explicit Solvent Hydration Benchmark for Proteins with Application to the PBSA Method.
Setny, P., & Dudek, A. (2017).
Journal of chemical theory and computation, 13(6), 2762-2776.
Setny, P., & Dudek, A. (2017).
Journal of chemical theory and computation, 13(6), 2762-2776.
Principles for Tuning Hydrophobic Ligand–Receptor Binding Kinetics.
Weiß, R. G., Setny, P., & Dzubiella, J. (2017).
Journal of chemical theory and computation, 13(6), 3012-3019.
Weiß, R. G., Setny, P., & Dzubiella, J. (2017).
Journal of chemical theory and computation, 13(6), 3012-3019.
Computational study on donor–acceptor optical markers for Alzheimer’s disease: a game of charge transfer and electron delocalization.
Peccati, F., Wiśniewska, M., Solans-Monfort, X., & Sodupe, M. (2016).
Physical Chemistry Chemical Physics, 18(17), 11634-11643.
Peccati, F., Wiśniewska, M., Solans-Monfort, X., & Sodupe, M. (2016).
Physical Chemistry Chemical Physics, 18(17), 11634-11643.
Structural and energetic comparison of the complexes of aminoglycosides with the model of the ribosomal A-site.
Kulik, M., & Trylska, J. (2016).
RAIRO-Operations Research, 50(2), 375-386.
Kulik, M., & Trylska, J. (2016).
RAIRO-Operations Research, 50(2), 375-386.
Solvent Fluctuations Induce Non-Markovian Kinetics in Hydrophobic Pocket-Ligand Binding
Weiß, R. G., Setny, P., & Dzubiella, J. (2016).
The Journal of Physical Chemistry B, 120(33), 8127-8136.
Weiß, R. G., Setny, P., & Dzubiella, J. (2016).
The Journal of Physical Chemistry B, 120(33), 8127-8136.
Prediction of Water Binding to Protein Hydration Sites with a Discrete, Semiexplicit Solvent Model
Setny, P. (2015).
J. Chem. Theory Comput, 11(12), 5961-5972
Setny, P. (2015).
J. Chem. Theory Comput, 11(12), 5961-5972
Hydration in Discrete Water (II): From Neutral to Charged Solutes.
Setny, P. (2015).
The Journal of Physical Chemistry B, 119(19), 5970-5978.
Setny, P. (2015).
The Journal of Physical Chemistry B, 119(19), 5970-5978.
Hydratation in Discrete Water (II): From neutral to charged solutes
Setny, P. (2015)
The Journal of Physical Chemistry B, 119(19), 5970-5978.
Setny, P. (2015)
The Journal of Physical Chemistry B, 119(19), 5970-5978.
Elastic network models of nucleic acids flexibility.
Setny, P., & Zacharias, M. (2013).
Journal of chemical theory and computation, 9(12), 5460-5470.
Setny, P., & Zacharias, M. (2013).
Journal of chemical theory and computation, 9(12), 5460-5470.
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