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free energy

A thermodynamic term used to describe the energy that may be extracted from a system at constant temperature and pressure. In biological systems the… Expand
National Institutes of Health

Papers overview

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Highly Cited
2012
Highly Cited
2012
MM-PBSA is a post-processing end-state method to calculate free energies of molecules in solution. MMPBSA.py is a program written… Expand
Highly Cited
2009
Highly Cited
2009
We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a… Expand
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Highly Cited
2007
Highly Cited
2007
The authors describe the development and testing of a semiempirical free energy force field for use in AutoDock4 and similar grid… Expand
Highly Cited
2005
Highly Cited
2005
This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the… Expand
Highly Cited
2002
Highly Cited
2002
We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many… Expand
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Highly Cited
1999
Highly Cited
1999
  • G. Crooks
  • Physical review. E, Statistical physics, plasmas…
  • 1999
  • Corpus ID: 1813818
There are only a very few known relations in statistical dynamics that are valid for systems driven arbitrarily far-from… Expand
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Review
1996
Review
1996
Semiconductor nanocrystals exhibit a wide range of size-dependent properties. Variations in fundamental characteristics ranging… Expand
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Highly Cited
1993
Highly Cited
1993
We present a new approach to generating electrostatic potential (ESP) derived charges for molecules. The major strength of… Expand
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Review
1993
Review
1993
The author will review the applications of free energy calculations employing molecular dynamics or Monte Carlo methods to a… Expand
Highly Cited
1976
Highly Cited
1976
Abstract Near-optimal strategies are developed for estimating the free energy difference between two canonical ensembles, given a… Expand
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