2 papers
physics.chem-ph2026
Committors and Reaction Rates from Trial Functions That Violate the Boundary Conditions
Magnus Petersen, Simon Lichtinger, Roberto Covino
The committor is the optimal reaction coordinate for a rare transition: it pinpoints the transition state and fixes the rate, and it governs events from protein folding to crystal…
physics.chem-ph2026
Accelerated descriptor-free path sampling for protein-ligand binding kinetics
Simon M. Lichtinger, Roberto Covino
The kinetics of protein-ligand binding systems are increasingly recognized as a key determinant of drug efficacy, yet remain far harder to compute than binding affinities. Existing…