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QUANTITATIVE MODELS OF BIOMOLECULAR HYDRATION THERMODYNAMICS FOR RATIONAL DRUG DESIGN
Michel, Julien
(Principal Investigator)
School of Chemistry
EaStCHEM
Overview
Fingerprint
Research output
(2)
Project Details
Status
Finished
Effective start/end date
12/09/11
→
31/03/15
Funding
UK industry, commerce and public corporations:
£27,000.00
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Fingerprint
Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.
Enthalpy
Chemistry
100%
Hydrophobic Effect
Chemistry
100%
Liquid Water
Chemistry
100%
Free Energy of Binding
Chemistry
100%
Discretization
Engineering
100%
Energetics
Engineering
100%
Good Agreement
Engineering
100%
Hydrophobic
Engineering
100%
Research output
Research output per year
2014
2014
2014
2
Article
Research output per year
Research output per year
Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory
Michel, J.
, Henchman, R. H., Gerogiokas, G., Southey, M. W. Y., Mazanetz, M. P. & Law, R.,
9 Sept 2014
,
In:
Journal of Chemical Theory and Computation.
10
,
9
,
p. 4055–4068
Research output
:
Contribution to journal
›
Article
›
peer-review
File
Liquid Water
100%
Free Energy of Binding
100%
Hydrophobic Effect
100%
Good Agreement
100%
Hydrophobic
100%
Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory
Gerogiokas, G., Calabro, G., Henchman, R. H., Southey, M. W. Y., Law, R. J. &
Michel, J.
,
Jan 2014
,
In:
Journal of Chemical Theory and Computation.
10
,
1
,
p. 35-48
14 p.
Research output
:
Contribution to journal
›
Article
›
peer-review
Energetics
100%
Discretization
100%
Density
100%
Molecular Simulation
100%
Enthalpy
100%