Martin Lepšík

All publications

Latest publications

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

M. Jalaie J. Fanfrlík A. Pecina M. Lepšík J. Řezáč

Journal of Chemical Information and Modeling 65 (15): 8127–8136 (2025)

NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling

N. L. Le Nguyen J. Žák P. Jungwirth M. Lepšík

Journal of Physical Chemistry Letters 16 (29): 7436–7442 (2025)

Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin–Receptor Interface\r\n

Y. Yurenko A. Muždalo M. Černeková A. Pecina J. Řezáč J. Fanfrlík L. Žáková J. Jiráček M. Lepšík

Journal of Chemical Information and Modeling 65 (11): 5690–5705 (2025)

Structure and unusual binding mechanism of the hyaluronan receptor LYVE-1 mediating leucocyte entry to lymphatics

F. Bano S. Banerji T. Ni D. E. Green K. R. Cook I. W. Manfield P. L. DeAngelis E. Paci M. Lepšík R. J. C. Gilbert R. F. Richter D. G. Jackson

Nature Communications 16: 2754 (2025)