Improved Sampling in Ab Initio Free Energy Calculations of Biomolecules at Solid-Liquid Interfaces: Tight-Binding Assessment of Charged Amino Acids on TiO2 Anatase (101).
Lorenzo AgostaErik G. BrandtAlexander LyubartsevPublished in: Comput. (2020)
Keyphrases
- free energy
- amino acids
- protein structure prediction
- protein folding
- upper bound
- protein sequences
- secondary structure
- lower bound
- protein structure
- belief propagation
- competitive learning
- random sampling
- computational biology
- fixed point
- machine learning
- approximate inference
- posterior distribution
- graph theory
- image reconstruction
- graphical models
- amino acid sequences
- biological data
- biological processes
- three dimensional
- neural network