Article
Free energy simulations: the meaning of the individual contributions from a component analysis.
Proteins - 1 Sept 1994
Boresch S, Archontis G, Karplus M
Abstract excerpt
A theoretical analysis is made of the decomposition into contributions from individual interactions of the free energy calculated by thermodynamic integration. It is demonstrated that such a decomposition, often referred to as "component analysis," is meaningful, even though it is a function of the integration path. Moreover, it is shown that the path dependence can be used to determine the relation of the...
Topics
- Bromides
- Chlorides
- Computer Simulation
- Ligands
- Models, Chemical
- Mutation
- Poisson Distribution
- Proteins
- Solutions
- Thermodynamics