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Martin Lepsik

4 results in Authors: Martin Lepsik

Theoretical and Computational Chemistry

Comparative Analysis of Quantum-Mechanical and standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations

Mehran Jalaie, Jindřich Fanfrlík, Adam Pecina, Martin Lepšík, Jan Řezáč

Version 1 posted 14 March 2025

410

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Theoretical and Computational Chemistry

Multiscale Computational Protocols for Accurate Residue Interactions at Flexible Protein–Protein Interfaces

Yevgen Yurenko, Anja Muzdalo, Michaela Černeková, Adam Pecina, Jan Řezáč, Jindřich Fanfrlík, Lenka Žáková, Jiří Jiráček, Martin Lepsik

Version 1 posted 26 December 2024

214

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Theoretical and Computational Chemistry

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes

Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč

Version 1 posted 13 July 2023

1,087

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1

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Biological and Medicinal Chemistry

Powerful avidity with a limited valency for virus-attachment blockers on DC SIGN: Combining chelation and statistical rebinding with structural plasticity of the receptor

Vanessa Porkolab, Martin Lepšík, Stefania Ordanini, Alexander St John, Aline Le Roy, Michel Thépaut, Emanuele Paci, Christine Ebel, Anna Bernardi, Franck FIESCHI

Version 2 posted 09 August 2022

455

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2

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