A New Computational Method for Protein–Ligand Binding Thermodynamics. (5th February 2019)
- Record Type:
- Journal Article
- Title:
- A New Computational Method for Protein–Ligand Binding Thermodynamics. (5th February 2019)
- Main Title:
- A New Computational Method for Protein–Ligand Binding Thermodynamics
- Authors:
- Chong, Song‐Ho
Ham, Sihyun - Abstract:
- Abstract : We develop a new computational method for protein–ligand binding thermodynamics that combines alchemical transformations and the liquid theory. This method requires only the solute configurations during alchemical transformations, and solvent effects are incorporated through the solvation free energy. It is demonstrated that the new method yields the relative binding free energy that agrees well with the one from the conventional explicit solvent‐free energy simulations. The development reported here opens up new possibilities for faster binding free energy computations and easier access to the enthalpy and entropy components. Abstract :
- Is Part Of:
- Bulletin of the Korean Chemical Society. Volume 40:Number 2(2019)
- Journal:
- Bulletin of the Korean Chemical Society
- Issue:
- Volume 40:Number 2(2019)
- Issue Display:
- Volume 40, Issue 2 (2019)
- Year:
- 2019
- Volume:
- 40
- Issue:
- 2
- Issue Sort Value:
- 2019-0040-0002-0000
- Page Start:
- 180
- Page End:
- 185
- Publication Date:
- 2019-02-05
- Subjects:
- Molecular dynamics simulation -- Binding free energy -- Solvation free energy
Chemistry -- Periodicals
540.5 - Journal URLs:
- http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1229-5949 ↗
- DOI:
- 10.1002/bkcs.11681 ↗
- Languages:
- English
- ISSNs:
- 0253-2964
- Deposit Type:
- Legaldeposit
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD Digital store
- Ingest File:
- 11714.xml