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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Broader (1)

Computational chemistry
Free energy perturbationUmbrella sampling

Papers overview

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2016
2016
Evaluating marginal likelihood with thermodynamic integration method and comparison with several other numerical methods
Evaluating marginal likelihood is the most critical and computationally expensive task, when conducting Bayesian model averaging… (More)
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2015
2015
A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 Protease Based on Thermodynamic Integration and MM-PBSA Methods
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
Thermodynamic integration to predict host-guest binding affinities
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
Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration
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
Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration
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
Estimating Bayes factors via thermodynamic integration and population MCMC
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
Thermodynamic integration method
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
Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal Alchemical path, and practical solutions
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
Annealed importance sampling
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
Simulating Normalizing Constants : From Importance Sampling to Bridge Sampling to Path Sampling
Computing (ratios of) normalizing constants of probability models is a fundamental computational problem for many statistical and… (More)
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