Zobrazeno 1 - 10
of 180
pro vyhledávání: '"Setny, P."'
Publikováno v:
J. Chem. Phys. 149, 094902 (2018)
Using explicit-water molecular dynamics (MD) simulations of a generic pocket-ligand model we investigate how chemical and shape anisotropy of small ligands influences the affinities, kinetic rates and pathways for their association to hydrophobic bin
Externí odkaz:
http://arxiv.org/abs/2009.08144
Autor:
Paulina Szymczak, Marcin Możejko, Tomasz Grzegorzek, Radosław Jurczak, Marta Bauer, Damian Neubauer, Karol Sikora, Michał Michalski, Jacek Sroka, Piotr Setny, Wojciech Kamysz, Ewa Szczurek
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-23 (2023)
Abstract Antimicrobial peptides emerge as compounds that can alleviate the global health hazard of antimicrobial resistance, prompting a need for novel computational approaches to peptide generation. Here, we propose HydrAMP, a conditional variationa
Externí odkaz:
https://doaj.org/article/5c436eeedaa54f1aaf4e657e6e0f9a55
Akademický článek
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Autor:
Michal Michalski, Piotr Setny
Publikováno v:
PLoS Computational Biology, Vol 19, Iss 5, p e1011174 (2023)
The entry of influenza virus into the host cell requires fusion of its lipid envelope with the host membrane. It is catalysed by viral hemagglutinin protein, whose fragments called fusion peptides become inserted into the target bilayer and initiate
Externí odkaz:
https://doaj.org/article/00ab1d224d8444f0b2197521bfbf45bb
Akademický článek
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We investigate the impact of water fluctuations on the key-lock association kinetics of a hydrophobic ligand (key) binding to a hydrophobic pocket (lock) by means of a minimalistic stochastic model system. It describes the collective hydration behavi
Externí odkaz:
http://arxiv.org/abs/1602.01611
Autor:
Paulina Szymczak, Marcin Możejko, Tomasz Grzegorzek, Radosław Jurczak, Marta Bauer, Damian Neubauer, Karol Sikora, Michał Michalski, Jacek Sroka, Piotr Setny, Wojciech Kamysz, Ewa Szczurek
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-1 (2023)
Externí odkaz:
https://doaj.org/article/faf5b7ebf8a8454baf15c95845495ccb
Autor:
Maciej Haberka, Piotr Jankowski, Dariusz A. Kosior, Małgorzata Szpakowicz, Karolina Szóstak-Janiak, Paweł Kozieł, Agnieszka Krzykwa, Magda Łapińska, Małgorzata Setny, Karol Kamiński, Aldona Kubica, Dirk de Bacquer, Guy de Backer, Kornelia Kotseva, David Wood, Andrzej Pająk, Danuta Czarnecka, Zbigniew Gąsior
Publikováno v:
Archives of Medical Science, Vol 19, Iss 2, Pp 305-312 (2020)
Introduction Cardiovascular disease is still a leading cause of death in Poland and across Europe. The aim of this study was to assess the attainment of the main treatment goals for secondary cardiovascular prevention in coronary patients with or wit
Externí odkaz:
https://doaj.org/article/bcb48bf4d4264e4d9f4c3a7efb2510a6
Autor:
Michal Michalski, Piotr Setny
Publikováno v:
Frontiers in Molecular Biosciences, Vol 9 (2022)
Hemagglutinin (HA) mediated fusion of influenza virus envelope with host lipid membrane is a critical step warrantying virus entry to the cell. Despite tremendous advances in structural biology methods, the knowledge concerning the details of HA2 sub
Externí odkaz:
https://doaj.org/article/fdec3c00d3bd4f159a879fb35526ca89
Publikováno v:
Setny et al., PRL 103, 187801 (2009)
We report on a combined atomistic molecular dynamics simulation and implicit solvent analysis of a generic hydrophobic pocket-ligand (host-guest) system. The approaching ligand induces complex wetting/dewetting transitions in the weakly solvated pock
Externí odkaz:
http://arxiv.org/abs/0911.2970