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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
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Papers overview

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Review
2019
Review
2019
Molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are… Expand
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Review
2017
Review
2017
Summary In the past 2 decades, progress in molecular analyses of the plant immune system has revealed key elements of a complex… Expand
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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
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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
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Highly Cited
2005
Highly Cited
2005
This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the… Expand
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Review
2004
Review
2004
  • M. Eigen
  • Naturwissenschaften
  • 2004
  • Corpus ID: 38296619
IA. Cause and Effect . . . . . . . . . . . . . . 465 1.2. Prerequisites of Selforganization . . . . . . . 467 1.2.3. Evolut ion… Expand
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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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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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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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