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… (More)
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2017
2017
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug… (More)
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2016
2016
Novel spiroaminodihydropyrroles probing for optimized interactions at the P3 pocket of β-secretase 1 (BACE1) were designed with… (More)
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2013
2013
A practical ab initio quantum-mechanical approach for calculations of free energies of molecules in solutions is developed. This… (More)
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2010
2010
The MM-GB/SA scoring technique has become an important computational approach in drug design. We, and others, have demonstrated… (More)
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2004
2004
A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate… (More)
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2003
2003
We consider the accuracy of several methods for combining forward and reverse free-energy perturbation averages for two systems… (More)
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2001
2001
We examine issues involved in applying and interpreting free-energy perturbation ~FEP! calculations in molecular simulation. We… (More)
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2001
2001
We examine issues involved in applying and interpreting free-energy perturbation ~FEP! calculations in molecular simulation, with… (More)
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Highly Cited
1998
Highly Cited
1998
A recent method for estimating ligand binding affinities is extended. This method employs averages of interaction potential… (More)
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Highly Cited
1993
Highly Cited
1993
Different microscopic and semimicroscopic approaches for calculations of electrostatic energies in macromolecules are examined… (More)
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