Vincent Schnapka

NMR-measured Per-residue Electrostatic Potentials Reveal the Importance of Arginine-Lysine Balance on the Conformational Ensemble of Disordered Histone H3 Tails in Nucleosome Core Particles

The paper measures electrostatic potentials of histone H3 tails using NMR and simulations to show how arginine-lysine balance affects their conformational behavior in nucleosome core particles.

Integrative Ensemble Modeling reveals RNA conformations targetable by small molecules

This study uses integrative ensemble modeling to identify RNA conformations that can be targeted by small molecules, revealing ligandable sites not visible in static structures.

Advancing in silico drug design with Bayesian refinement of AlphaFold models

This paper introduces bAIes, a method that improves AlphaFold2 models using Bayesian inference to enhance virtual screening accuracy for drug discovery.

Atomic resolution ensembles of intrinsically disordered proteins with Alphafold

This paper introduces bAIes, a Bayesian framework for generating accurate atomic-resolution ensembles of intrinsically disordered proteins using AlphaFold2 and molecular mechanics, showing improved accuracy over existing methods.