SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes by Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč

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Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis by Jiří Dostál, Jiří Brynda, Lucie Vaňková, Syeda Rehana Zia, Iva Pichová, Olga Heidingsfeld, Martin Lepšík

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Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking by Haresh Ajani, Adam Pecina, Saltuk M. Eyrilmez, Jindřich Fanfrlík, Susanta Haldar, Jan Řezáč, Pavel Hobza, Martin Lepšík

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The Role of Cysteine Residues in Catalysis of Phosphoenolpyruvate Carboxykinase from Mycobacterium tuberculosis. by Iva Machová, Martin Hubálek, Martin Lepšík, Lucie Bednárová, Markéta Pazderková, Vladimír Kopecký, Jan Snášel, Jiří Dostál, Iva Pichová

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Structural characterization of CAS SH3 domain selectivity and regulation reveals new CAS interaction partners by Jakub Gemperle, Rozálie Hexnerová, Martin Lepšík, Petr Tesina, Michal Dibus, Marian Novotný, Jan Brábek, Václav Veverka, Daniel Rosel

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Helquat dyes targeting G-quadruplexes as a new class of anti-HIV-1 inhibitors by Marcela Pávová, Paul Eduardo Reyes-Gutiérrez, Jaroslav Kozák, Juraj Dobiaš, Yevgen Yurenko, Martin Lepšík, Filip Teplý, Jan Weber

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Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes by Jakub Benýšek, Michal Buša, Petra Rubešová, Jindřich Fanfrlík, Martin Lepšík, Jiří Brynda, Zuzana Matoušková, Ulrike Bartz, Martin Horn, Michael Gütschow, Michael Mareš

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