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Conformational Shift Inducers (CSI): An atomistic level investigation of Aurora kinase A (AurkA)–MYC interaction and its distortion by CSI compounds


KRAS(G12C)–AMG 510 interaction dynamics revealed by all-atom molecular dynamics simulations

Author(s): Tatu Pantsar
Published in: Scientific Reports, Issue 10/1, 2020, ISSN 2045-2322
DOI: 10.1038/s41598-020-68950-y

Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-Based Glycogen Synthase Kinase-3β Inhibitors

Author(s): Stanislav Andreev, Tatu Pantsar, Roberta Tesch, Niclas Kahlke, Ahmed El-Gokha, Francesco Ansideri, Lukas Grätz, Jenny Romasco, Giulia Sita, Christian Geibel, Michael Lämmerhofer, Andrea Tarozzi, Stefan Knapp, Stefan A. Laufer, Pierre Koch
Published in: Journal of Medicinal Chemistry, 2021, ISSN 0022-2623
DOI: 10.1021/acs.jmedchem.0c02146

The current understanding of KRAS protein structure and dynamics

Author(s): Tatu Pantsar
Published in: Computational and Structural Biotechnology Journal, Issue 18, 2020, Page(s) 189-198, ISSN 2001-0370
DOI: 10.1016/j.csbj.2019.12.004

Design and synthesis of novel fluorescently labeled analogs of vemurafenib targeting MKK4

Author(s): Theresa Kircher, Tatu Pantsar, Andreas Oder, Jens Peter von Kries, Michael Juchum, Bent Pfaffenrot, Philip Kloevekorn, Wolfgang Albrecht, Roland Selig, Stefan Laufer
Published in: European Journal of Medicinal Chemistry, Issue 209, 2021, Page(s) 112901, ISSN 0223-5234
DOI: 10.1016/j.ejmech.2020.112901

Bioisosteric Replacement of Arylamide-Linked Spine Residues with N -Acylhydrazones and Selenophenes as a Design Strategy to Novel Dibenzosuberone Derivatives as Type I 1/2 p38α MAP Kinase Inhibitors

Author(s): Júlia G. B. Pedreira, Philipp Nahidino, Mark Kudolo, Tatu Pantsar, Benedict-Tilman Berger, Michael Forster, Stefan Knapp, Stefan Laufer, Eliezer J. Barreiro
Published in: Journal of Medicinal Chemistry, Issue 63/13, 2020, Page(s) 7347-7354, ISSN 0022-2623
DOI: 10.1021/acs.jmedchem.0c00508

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Author(s): Outi M. H. Salo-Ahen, Ida Alanko, Rajendra Bhadane, Alexandre M. J. J. Bonvin, Rodrigo Vargas Honorato, Shakhawath Hossain, André H. Juffer, Aleksei Kabedev, Maija Lahtela-Kakkonen, Anders Støttrup Larsen, Eveline Lescrinier, Parthiban Marimuthu, Muhammad Usman Mirza, Ghulam Mustafa, Ariane Nunes-Alves, Tatu Pantsar, Atefeh Saadabadi, Kalaimathy Singaravelu, Michiel Vanmeert
Published in: Processes, Issue 9/1, 2021, Page(s) 71, ISSN 2227-9717
DOI: 10.3390/pr9010071

Identification and characterization of novel splice variants of human farnesoid X receptor

Author(s): Enni-Kaisa Mustonen, Serene M.L. Lee, Hanno Nieß, Matthias Schwab, Tatu Pantsar, Oliver Burk
Published in: Archives of Biochemistry and Biophysics, Issue 705, 2021, Page(s) 108893, ISSN 0003-9861
DOI: 10.1016/

The autoinhibited state of MKK4: Phosphorylation, putative dimerization and R134W mutant studied by molecular dynamics simulations

Author(s): Ekaterina Shevchenko, Antti Poso, Tatu Pantsar
Published in: Computational and Structural Biotechnology Journal, Issue 18, 2020, Page(s) 2687-2698, ISSN 2001-0370
DOI: 10.1016/j.csbj.2020.09.017

Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability

Author(s): Stanislav Andreev, Tatu Pantsar, Ahmed El-Gokha, Francesco Ansideri, Mark Kudolo, Débora Bublitz Anton, Giulia Sita, Jenny Romasco, Christian Geibel, Michael Lämmerhofer, Márcia Ines Goettert, Andrea Tarozzi, Stefan A. Laufer, Pierre Koch
Published in: International Journal of Molecular Sciences, Issue 21/21, 2020, Page(s) 7823, ISSN 1422-0067
DOI: 10.3390/ijms21217823