Profile
Leader
Team
Projects
Publications
Contact
Website |
Profile
Piotr Setny, PhD, DSc
e-mail: p.setny@cent.uw.edu.pl
phone: +48 22 55 43660
room: 04.06
ORCID: 0000-0002-0769-0943
SCOPUS ID: 6506208835
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.
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Leader
Peter Setny is a theoretical and computational biophysicist. He develops and applies physical models to describe and simulate biological molecules in order to gain insight into the principles governing their structure, dynamics and function. He is particularly interested in the interaction between the molecules themselves and the aquatic environment in which they live. To this end, he studies the conformation-dependent free energies of protein hydration, investigates the role of nested water molecules and develops new theoretical approaches to describe the hydration of macromolecules. One of his new research topics is the behavior of polypeptides and proteins at the interface between aqueous solution and lipid membranes.
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Team
Leader
Piotr Setny, PhD, DSc
PhD Students
Maria Domańska, MSc
Michał Michalski, MSc
Students
Julia Szkóp
Jan Malinowski
Alumni
Marta B. Wiśniewska
Marcin Sobieraj, PhD
Anita Dudek, MSc |
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Selected publications
- Domanska M., Setny P.
Exploring the Properties of Curved Lipid Membranes: Comparative Analysis of Atomistic and Coarse-Grained Force Fields
(2024) Journal of Physical Chemistry B, 128 (29), pp. 7160 – 7171
DOI: 10.1021/acs.jpcb.4c02310
- Orlikowska-Rzeznik H., Krok E., Domanska M., Setny P., Lągowska A., Chattopadhyay M., Piatkowski L.
Dehydration of Lipid Membranes Drives Redistribution of Cholesterol Between Lateral Domains
(2024) Journal of Physical Chemistry Letters, 15 (16), pp. 4515 – 4522
DOI: 10.1021/acs.jpclett.4c00332
- Michalski M., Setny P.
Two modes of fusogenic action for influenza virus fusion peptide
(2023) PLoS Computational Biology, 19 (5 May), art. no. e1011174
DOI: 10.1371/journal.pcbi.1011174
- Sobieraj, M., Setny, P.
Granger Causality Analysis of Chignolin Folding
(2022) J. Chem. Theory Comput., 18, 3, 1936–1944
DOI: 10.1021/acs.jctc.1c00945
- Michalski, M., Setny, P.
Membrane-Bound Configuration and Lipid Perturbing Effects of Hemagglutinin Subunit 2 N-Terminus Investigated by Computer Simulations
(2022) Front. Mol. Biosci., 27 January 2022
DOI: 10.3389/fmolb.2022.826366
- Stasiulewicz A., Lesniak A., Setny P., Bujalska-Zadrożny M., Sulkowska J.I.
Identification of CB1 Ligands among Drugs, Phytochemicals and Natural-Like Compounds: Virtual Screening and in Vitro Verification
(2022) ACS Chemical Neuroscience, 13 (20), pp. 2991 – 3007
DOI: 10.1021/acschemneuro.2c00502
- Michalski M., Setny P.
Membrane-Bound Configuration and Lipid Perturbing Effects of Hemagglutinin Subunit 2 N-Terminus Investigated by Computer Simulations
(2022) Frontiers in Molecular Biosciences, 9, art. no. 826366
DOI: 10.3389/fmolb.2022.826366
- Michalski, M., Berski, S.
Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF)
(2021) Mol Phys, 119(23), e1961035
DOI: 10.1080/00268976.2021.1961035
- Michalski, M., Gordon, A. J., Berski, S.
Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF)
(2021) Polyhedron, 210, 115495
DOI: 10.1016/j.poly.2021.115495
- Worch, R.; Dudek, A.; Borkowska, P.; Setny, P.
Transient Excursions to Membrane Core as Determinants of Influenza Virus Fusion Peptide Activity
(2021) Int. J. Mol. Sci. 2021, 22, 5301.
DOI: 10.3390/ijms22105301
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