# Thermodynamic integration

## Papers overview

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2016

2016

- 2016

Evaluating marginal likelihood is the most critical and computationally expensive task, when conducting Bayesian model averagingâ€¦Â (More)

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2015

2015

- Journal of Chemical Information and Modeling
- 2015

Drug resistance of mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 protease (PR) was found in clinical treatment of HIVâ€¦Â (More)

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2012

2012

- Journal of Computer-Aided Molecular Design
- 2012

An alchemical free energy method with explicit solvent molecular dynamics simulations was applied as part of the blind predictionâ€¦Â (More)

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2011

2011

- Journal of Computational Chemistry
- 2011

We attempt to optimize the efficiency of thermodynamic integration, as defined by the minimal number of unphysical intermediateâ€¦Â (More)

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2010

2010

- 2010

Strathprints is designed to allow users to access the research output of the University of Strathclyde. Unless otherwiseâ€¦Â (More)

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Highly Cited

2009

Highly Cited

2009

- Computational Statistics & Data Analysis
- 2009

A Bayesian approach to model comparison based on the integrated or marginal likelihood is considered, and applications to linearâ€¦Â (More)

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2009

2009

- 2009

The aim of thermodynamic integration is to compute the difference in a thermodynamic property (usually the free energy) of theâ€¦Â (More)

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2004

2004

- Journal of Computational Chemistry
- 2004

Thermodynamic integration is a widely used method to calculate and analyze the effect of a chemical modification on the freeâ€¦Â (More)

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Highly Cited

2001

Highly Cited

2001

- Statistics and Computing
- 2001

Abstract. Simulated annealing â€” moving from a tractable distribution to a distribution of interest via a sequence of intermediateâ€¦Â (More)

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Highly Cited

1997

Highly Cited

1997

- 1997

Computing (ratios of) normalizing constants of probability models is a fundamental computational problem for many statistical andâ€¦Â (More)

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