Thermodynamic integration

Known as: TI 
Thermodynamic integration is a method used to compare the difference in free energy between two given states (e.g., A and B) whose potential energies… (More)
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2016
2016
Evaluating marginal likelihood is the most critical and computationally expensive task, when conducting Bayesian model averaging… (More)
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2015
2015
Drug resistance of mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 protease (PR) was found in clinical treatment of HIV… (More)
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2012
2012
An alchemical free energy method with explicit solvent molecular dynamics simulations was applied as part of the blind prediction… (More)
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2011
2011
We attempt to optimize the efficiency of thermodynamic integration, as defined by the minimal number of unphysical intermediate… (More)
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2010
2010
Strathprints is designed to allow users to access the research output of the University of Strathclyde. Unless otherwise… (More)
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Highly Cited
2009
Highly Cited
2009
A Bayesian approach to model comparison based on the integrated or marginal likelihood is considered, and applications to linear… (More)
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2009
2009
The aim of thermodynamic integration is to compute the difference in a thermodynamic property (usually the free energy) of the… (More)
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2004
2004
Thermodynamic integration is a widely used method to calculate and analyze the effect of a chemical modification on the free… (More)
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Highly Cited
2001
Highly Cited
2001
Abstract. Simulated annealing — moving from a tractable distribution to a distribution of interest via a sequence of intermediate… (More)
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Highly Cited
1997
Highly Cited
1997
Computing (ratios of) normalizing constants of probability models is a fundamental computational problem for many statistical and… (More)
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