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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
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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
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Review
2018
Review
2018
Abstract Triboelectric nanogenerators (TENGs), which have demonstrated that all moving things in the universe can generate… Expand
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Review
2014
Review
2014
As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms of the statistics of work… Expand
Highly Cited
2013
Highly Cited
2013
The interplay between interference effects and electron-electron interactions in electron transport through an interacting double… Expand
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Review
2010
Review
2010
This tutorial explains how NAMD and related tools can be used to setup and perform alchemical freeenergy simulations within the… Expand
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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
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Highly Cited
2001
Highly Cited
2001
We examine issues involved in applying and interpreting free-energy perturbation (FEP) calculations in molecular simulation. We… Expand
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Highly Cited
2001
Highly Cited
2001
We examine issues involved in applying and interpreting free-energy perturbation (FEP) calculations in molecular simulation, with… Expand
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Highly Cited
1996
Highly Cited
1996
We have investigated the feasibility of predicting free energy differences between a manifold of molecular states from a single… Expand
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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
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