# Free energy perturbation

## Papers overview

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2017

2017

- 2017

Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drugâ€¦Â (More)

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2016

2016

- Journal of Chemical Information and Modeling
- 2016

Novel spiroaminodihydropyrroles probing for optimized interactions at the P3 pocket of Î²-secretase 1 (BACE1) were designed withâ€¦Â (More)

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2013

2013

- 2013

A practical ab initio quantum-mechanical approach for calculations of free energies of molecules in solutions is developed. Thisâ€¦Â (More)

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2010

2010

- Journal of Chemical Information and Modeling
- 2010

The MM-GB/SA scoring technique has become an important computational approach in drug design. We, and others, have demonstratedâ€¦Â (More)

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2004

2004

- Journal of Computational Chemistry
- 2004

A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimateâ€¦Â (More)

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2003

2003

- 2003

We consider the accuracy of several methods for combining forward and reverse free-energy perturbation averages for two systemsâ€¦Â (More)

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2001

2001

- 2001

We examine issues involved in applying and interpreting free-energy perturbation ~FEP! calculations in molecular simulation. Weâ€¦Â (More)

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2001

2001

- 2001

We examine issues involved in applying and interpreting free-energy perturbation ~FEP! calculations in molecular simulation, withâ€¦Â (More)

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Highly Cited

1998

Highly Cited

1998

- Journal of Computer-Aided Molecular Design
- 1998

A recent method for estimating ligand binding affinities is extended. This method employs averages of interaction potentialâ€¦Â (More)

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Highly Cited

1993

Highly Cited

1993

- Journal of Computational Chemistry
- 1993

Different microscopic and semimicroscopic approaches for calculations of electrostatic energies in macromolecules are examinedâ€¦Â (More)

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