Skip to search formSkip to main contentSkip to account menu

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… 
Wikipedia (opens in a new tab)

Related topics

Related topics

3 relations

Broader (1)

Computational chemistry
Free energy perturbationUmbrella sampling

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au
= 0 K density-functional-theory (DFT) calculations usingstandardexchange-correlationfunctionals.Thisisalimitationin two respects… 
2012
2012
Potential of Mean Force Calculations for Ion Selectivity in a Cyclic Peptide Nanotube
, the dehydration freeenergy barriers are not eliminated by an interaction between the anion and the peptide nanotube, leading to… 
2009
2009
Free energies of ferroelectric crystals from a microscopic approach
2008
2008
Disturb or stabilise? Effects of different molecules on biological membranes
The properties of biological membranes are often regulated by special molecules produced by organisms. Knowledge about the… 
2007
2007
The new method of distribution integrals evaluations for high throughput virtual screening
Summary. A new method of estimating the binding affinity of small organic compounds bound to biological targets is developed. The… 
2007
2007
Application of Jarzynski's equality in simple versus complex systems
Highly Cited
2003
Highly Cited
2003
Generalized ensembles serve to improve the convergence of free energy simulations
1999
1999
Molecular dynamics simulations in the grand canonical ensemble: Formulation of a bias potential for umbrella sampling
An extended Hamiltonian technique for performing grand canonical ensemble molecular dynamics simulations has been reformulated to… 
1998
1998
Overcoming barriers in macromolecular simulations: non-Boltzmann thermodynamic integration
Abstract. A new combination of non-Boltzmann sampling (umbrella sampling) and thermodynamic integration for the computation of… 
1996
1996
Calculation of the free energy of solvation of the Li+ and Na+ ions in water and chloroform
By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy Policy (opens in a new tab), Terms of Service (opens in a new tab), and Dataset License (opens in a new tab)