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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… 
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… 
Highly Cited
2010
Highly Cited
2010
The accurate prediction of protein-ligand binding free energies is a primary objective in computer-aided drug design. The… 
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… 
Review
2009
Review
2009
This paper considers prediction and perceptual categorization as an inference problem that is solved by the brain. We assume that… 
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… 
Highly Cited
2005
Highly Cited
2005
This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the… 
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… 
Highly Cited
1993
Highly Cited
1993
We present a new approach to generating electrostatic potential (ESP) derived charges for molecules. The major strength of… 
Review
1993
Review
1993
The author will review the applications of free energy calculations employing molecular dynamics or Monte Carlo methods to a… 
Highly Cited
1988
Highly Cited
1988
Characteristics and properties of the unfolding free energy change, delta G degrees N-U, as determined by the linear…