Skip to search formSkip to main content
You are currently offline. Some features of the site may not work correctly.

Free energy perturbation

Known as: Free-energy perturbation, Zwanzig equation, Free energy 
Free energy perturbation (FEP) is a method based on statistical mechanics that is used in computational chemistry for computing free energy… Expand
Wikipedia

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
We develop a new effective approximation of the Mori-Zwanzig equation based on operator series expansions of the orthogonal… Expand
  • figure 1
  • figure 2
  • figure 4
  • figure 3
  • figure 5
Is this relevant?
Highly Cited
2013
Highly Cited
2013
The interplay between interference effects and electron-electron interactions in electron transport through an interacting double… Expand
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • table I
Is this relevant?
2010
2010
A modification of the MM-PBSA technique for calculating binding affinities of biomolecular complexes is presented. Classical… Expand
  • table 1
  • figure 1
  • figure 2
  • table 2
  • figure 3
Is this relevant?
Highly Cited
2003
Highly Cited
2003
We consider the accuracy of several methods for combining forward and reverse free-energy perturbation averages for two systems… Expand
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
Highly Cited
2001
Highly Cited
2001
We examine issues involved in applying and interpreting free-energy perturbation (FEP) calculations in molecular simulation, with… Expand
  • table I
  • figure 1
  • table II
  • figure 2
  • figure 3
Is this relevant?
Highly Cited
2001
Highly Cited
2001
We examine issues involved in applying and interpreting free-energy perturbation (FEP) calculations in molecular simulation. We… Expand
  • figure 1
  • figure 3
  • figure 2
  • figure 4
  • figure 5
Is this relevant?
Highly Cited
1998
Highly Cited
1998
Abstract We examine the performance of free-energy perturbation methods when applied to compute the chemical potential of the… Expand
  • figure 1
  • table 1
  • table 2
  • figure 2
Is this relevant?
Highly Cited
1997
Highly Cited
1997
Monte Carlo computer simulations have been performed in conjunction with free-energy perturbation calculations to determine the… Expand
  • figure 1
  • figure 2
  • figure 3
  • table 1
  • figure 4
Is this relevant?
Highly Cited
1990
Highly Cited
1990
A formalism for a computational treatment of the polarization of a solvent containing an electrolyte and of polar solutes… Expand
  • figure 1
  • table I
  • table 11
  • figure 3
  • table III
Is this relevant?