Niklas Piet Doering

The paper evaluates cofolding models for kinases and GPCRs, finding that ligand accuracy often decouples from overall conformational state recovery, with implications for drug design.

This paper identifies a small molecule TREM2 modulator, EN020, that enhances microglial phagocytosis better than a known agonist.

MDPath identifies allosteric communication paths in proteins using molecular dynamics simulations, revealing ligand-specific effects in GPCRs and kinases.