Free energy calculations : theory and applications in chemistry and biology

摘要: Calculating Free Energy Differences Using Perturbation Theory.- Methods Based on Probability Distributions and Histograms.- Thermodynamic Integration Constrained Unconstrained Dynamics.- Nonequilibrium for Equilibrium Calculations.- Understanding Improving Calculations in Molecular Simulations: Error Analysis Reduction Methods.- Transition Path Sampling the Calculation of Energies.- Specialized Ergodic Dynamics Monte Carlo Simulations.- Potential Distribution Models Solutions.- Examining Phase Equilibria.- Quantum Contributions to Changes Fluids.- Calculations: Approximate Biological Macromolecules.- Applications Chemistry Biology.- Summary Outlook.