Martin Lepšík
Latest publications
Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein–Ligand Scoring Functions with MD-Based Free Energy Calculations
Journal of Chemical Information and Modeling 2025: Early View
NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling
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
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
Nature Communications 16: 2754 (2025)