Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations
Journal Article
Overview
publication date
- April 1, 2014
has subject area
- Binding Sites
- Biochemical Phenomena - Molecular Dynamics Simulation
- Carboxylic Acids
- Computer Simulation - Molecular Dynamics Simulation
- Ethers - Ethers, Cyclic
- Hydrocarbons, Cyclic - Bridged-Ring Compounds
- Imidazoles
- Macrocyclic Compounds - Ethers, Cyclic
- Models, Molecular - Molecular Dynamics Simulation
- Polycyclic Compounds - Bridged-Ring Compounds
- Resorcinols
- Thermodynamics
has restriction
- closed
Date in CU Experts
- September 4, 2015 2:15 AM
Full Author List
- Monroe JI; Shirts MR
author count
- 2
citation count
- 32
published in
Other Profiles
International Standard Serial Number (ISSN)
- 0920-654X
Electronic International Standard Serial Number (EISSN)
- 1573-4951
Digital Object Identifier (DOI)
Additional Document Info
start page
- 401
end page
- 415
volume
- 28
issue
- 4