Calculating Protein-Ligand Residence Times Through State Predictive Information Bottleneck based Enhanced Sampling
Suemin Lee, Dedi Wang, Markus A. Seeliger, Pratyush Tiwary
This paper introduces a method to calculate protein-ligand residence times across wide timescales using deep learning and enhanced sampling.
Journal of Chemical Theory and Computation · Jul 11, 2024Peer-reviewedBiophysics