Article
Accounting for conformational entropy in predicting binding free energies of protein-protein interactions.
Proteins - 1 Feb 2011
Kamisetty Hetunandan, Ramanathan Arvind, Bailey-Kellogg Chris, Langmead Christopher James
Abstract excerpt
Protein-protein interactions are governed by the change in free energy upon binding, ΔG = ΔH - TΔS. These interactions are often marginally stable, so one must examine the balance between the change in enthalpy, ΔH, and the change in entropy, ΔS, when investigating known complexes, characterizing the effects of mutations, or designing optimized variants. To perform a large-scale study into the contribution of...
Topics
- Algorithms
- Amino Acids
- Animals
- Computer Simulation
- Entropy
- Humans
- Markov Chains
- Models, Molecular
- Molecular Dynamics Simulation
- Mutation
- Protein Binding
- Protein Interaction Domains and Motifs
- Protein Structure, Quaternary
- Proteins
- Software