Projects search

Computational strategies for the design of new enzymatic functions

Authors:

K. Świderek, I. Tuñón, V. Moliner, J. Bertran

Academic press:

Archives of Biochemistry and Biophysics (year: 2015, volume: 582, pages: 68-79), Publisher: Elsevier

Status:

Published

DOI:

10.1016/j.abb.2015.03.013 – link to the publication

Binding modes of DL-2-haloacid dehalogenase revealed by crystallography, modeling and isotope effects studies

Authors:

Agata Siwek, Rie Omi, Ken Hirotsu, Keiji Jitsumori, Nobuyoshi Esaki, Tatsuo Kurihara, Piotr Paneth

Academic press:

Archives of Biochemistry and Biophysics (year: 2013, volume: 540, pages: 26-32), Publisher: Elsevier

Status:

Published

DOI:

10.1016/j.abb.2013.09.012 – link to the publication

Predicting enzymatic reactivity: from theory to design

Authors:

K. Świderek, I. Tunon, V. Moliner

Academic press:

WIREs Comput Mol Sci (year: 2013, volume: 4, pages: 407-421), Publisher: Wiley

Status:

Published

DOI:

10.1002/wcms.1173 – link to the publication

Assessing biological activity with molecular docking tools: a case study of triazole HIV-1 NNRTIs

Authors:

Tomasz Frączek, Agata Siwek, Piotr Paneth

Academic press:

J. Chem. Inform. Modeling (year: 2013, volume: 53, pages: 3326-3342), Publisher: ACS

Status:

Published

DOI:

10.1021/ci400427a – link to the publication

Theoretical Study of Primary Reaction of Pseudozyma Antarctica Lipase B as the Starting Point to Understand Its Pro,iscuity

Authors:

Katarzyna Świderek, Sergio Marti, Vicent Moliner

Academic press:

ACS Catalysis (year: 2014, volume: 4, pages: 426-434), Publisher: ACS

Status:

Published

DOI:

10.1021/cs401047k – link to the publication

Binding Isotope Effects

Authors:

Katarzyna Świderek, Piotr Paneth

Academic press:

Chemical Reviews (year: 2013, volume: 113, pages: 7851-7879), Publisher: ACS

Status:

Published

DOI:

10.1021/cr300515x – link to the publication

A search for dual action HIV-1 reverse transcriptase, bacterial RNA polymerase inhibitors

Authors:

Agata Paneth, Tomasz Frączek, Agnieszka Grzegorczyk, Dominika Janowska, Anna Malm, Piotr Paneth

Academic press:

Molecules (year: 2017, volume: 22, pages: 1808), Publisher: MDPI

Status:

Published

DOI:

10.3390/molecules22111808 – link to the publication

Diaryl ethers with carboxymethoxyphenacyl motif as potent HIV-1 reverse transcriptase inhibitors with improved solubility

Authors:

Tomasz Frączek, Rafał Kamiński, Agnieszka Krakowiak, Evelien Naessens, Bruno Verhasselt, Piotr Paneth

Academic press:

J. Enz. Inhib. Med. Chem (year: 2018, volume: 33, pages: 46281), Publisher: Taylor & Francis

Status:

Published

DOI:

10.1080/14756366.2017.1387542 – link to the publication

Heavy enzymes - experimental and computational insight in enzyme dynamics

Authors:

Katarzyna Świderek, Javier Ruiz-Pernıa, Vicent Moliner, Inaki Tunon

Academic press:

Current Opinion in Chemical Biology (year: 2014, volume: 21, pages: 46344), Publisher: Elsevier

Status:

Published

DOI:

10.1016/j.cbpa.2014.03.005 – link to the publication

Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase

Authors:

A. Krzemińska, K. P. Świderek, P. Paneth

Academic press:

PCCP (year: 2016, volume: 18, pages: 310-317), Publisher: Royal Society of Chemistry

Status:

Published

DOI:

10.1039/c5cp06050h – link to the publication

Oxygen binding isotope effects of triazole-based HIV-1 reverse transcriptase inhibitors indicate the actual binding site

Authors:

Agnieszka Krzemińska, Tomasz Frączek, Piotr Paneth

Academic press:

Arch. Biochem. Biophys. (year: 2017, volume: 635, pages: 87-95), Publisher: Springer

Status:

Published

DOI:

10.1016/j.abb.2017.10.017 – link to the publication

Protein Conformational Landscapes and Catalysis. Infl uence of Active Site Conformations in the Reaction Catalyzed by L‑ Lactate Dehydrogenase

Authors:

Katarzyna Świderek, Inaki Tunon, Sergio Marti, Vicent Moliner

Academic press:

ACS Catalysis (year: 2015, volume: 5, pages: 1172-1185), Publisher: ACS

Status:

Published

DOI:

10.1021/cs501704f – link to the publication

What docking and QSAR tell us about design of HIV-1 reverse transcryptase nonnucleoside inhibitors?

Authors:

Agata Paneth, Wojciech Płonka, Piotr Paneth

Academic press:

J. Mol. Mod. (year: 2017, volume: 23, pages: 317), Publisher: Springer

Status:

Published

DOI:

10.1007/s00894-017-3489-3 – link to the publication

Searching for novel scaffold of triazole non-nucleoside inhibitors of HIV-1 reverse transcriptase

Authors:

Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth

Academic press:

Journal of Enzyme Inhibition and Medicinal Chemistry (year: 2016, volume: 31, pages: 481-489), Publisher: Informa

Status:

Published

DOI:

10.3109/14756366.2015.1039531 – link to the publication

Binding Isotope Effects as a Tool for Distinguishing Hydrophobic and Hydrophilic Binding Sites of HIV-1 RT

Authors:

Agnieszka Krzemińska, Piotr Paneth, Vicent Moliner, Katarzyna Świderek

Academic press:

Journal of Physical Chemistry B (year: 2015, volume: 119, pages: 917-927), Publisher: ACS

Status:

Published

DOI:

10.1021/jp606119h – link to the publication

Isotope Effects as analytical probes: applications of computational theory

Authors:

Agnieszka Dybała-Defratyka, Piotr Paneth

Book:

RSC TheoChem Series: Computational Techniques for Analytical Chemistry and Bioanalysis (year: 2019), Publisher: Royal Chemical Society

Status:

Accepted for publication