Book section
Absolute alchemical free energy calculations for ligand binding: a beginner’s guide
- Abstract:
-
Many thermodynamic quantities can be extracted from computer simulations that generate an ensemble of microstates according to the principles of statistical mechanics. Among these quantities is the free energy of binding of a small molecule to a macromolecule, such as a protein. Here, we present an introductory overview of a protocol that allows for the estimation of ligand binding free energies via molecular dynamics simulations. While we focus on the binding of organic molecules to proteins...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Publisher copy:
- 10.1007/978-1-4939-7756-7_11
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Bibliographic Details
- Publisher:
- Humana Press Publisher's website
- Volume:
- 1762
- Issue:
- 2018
- Pages:
- 199-232
- Series:
- Methods in Molecular Biology
- Host title:
- Methods in Molecular Biology
- Publication date:
- 2018-03-29
- DOI:
- EISSN:
-
1940-6029
- ISSN:
-
1064-3745
- Pmid:
-
29594774
- Source identifiers:
-
834111
- ISBN:
- 9781493977567
Item Description
- Language:
- English
- Keywords:
- Pubs id:
-
pubs:834111
- UUID:
-
uuid:b5ead25b-befe-4f1a-b318-257268758f5e
- Local pid:
- pubs:834111
- Deposit date:
- 2018-04-18
Terms of use
- Copyright holder:
- Springer Science+Business Media
- Copyright date:
- 2018
- Notes:
- © Springer Science+Business Media, LLC, part of Springer Nature 2018
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