free energy perturbation method (

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• Free energy perturbation — (FEP) theory is a method based on statistical mechanics that is used in computational chemistry for computing free energy differences from molecular dynamics or Metropolis Monte Carlo simulations. The FEP method was introduced by R. W. Zwanzig in …   Wikipedia

• Free energy — may refer to:In science: * Thermodynamic free energy, the energy in a physical system that can be converted to do work, in particular: ** Helmholtz free energy, the energy that can be converted into work at a constant temperature and volume… …   Wikipedia

• Perturbation theory — This article describes perturbation theory as a general mathematical method. For perturbation theory as applied to quantum mechanics, see perturbation theory (quantum mechanics). Perturbation theory comprises mathematical methods that are used to …   Wikipedia

• Perturbation theory (quantum mechanics) — In quantum mechanics, perturbation theory is a set of approximation schemes directly related to mathematical perturbation for describing a complicated quantum system in terms of a simpler one. The idea is to start with a simple system for which a …   Wikipedia

• Nearly-free electron model — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbat …   Wikipedia

• Møller–Plesset perturbation theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation th …   Wikipedia

• Classical-map hypernetted-chain method — For the Canadian radio station, see CHNC FM . The classical map hypernetted chain method (CHNC method) is a method used in many body theoretical physics for interacting uniform electron liquids in two and three dimensions, and for interacting… …   Wikipedia

• TINKER — is a computer software application for molecular dynamics simulation with a complete and general package for molecular mechanics and molecular dynamics, with some special features for biopolymers. The heart of the TINKER package is a modular set… …   Wikipedia

• Scoring functions for docking — In the fields of computational chemistry and molecular modelling, scoring functions are fast approximate mathematical methods used to predict the strength of the non covalent interaction (also referred to as binding affinity) between two… …   Wikipedia

• Thermodynamic integration — In molecular dynamics simulation, it is necessary, sometimes, to compare the thermal quantity difference of two given phases. For example, free energy differences are not simply functions of the phase space coordinates of the system, but instead …   Wikipedia

• Arieh Warshel — is a professor of Chemistry and Biochemistry at the University of Southern California. Known for his work on Computational biochemistry and biophysics, he is the originator of modern force field approaches where the use of Cartesian coordinates… …   Wikipedia