Prof. Dr. Jügen Brickmann, Darmstadt Univ. of Technology and
SusTech GmbH & Co KG, Darmstadt
topics
Introduction
Quantification and Localisation of Hydrophobicity
The Toolkits of Chemoinformatics
Quantification and Localisation of Hydrophibicity
Example: Hydrophobicity
What is Hydrophobicity?
Hydrophobic Effect and Hydrophobic Interaction
Visualisation
Molecular Models
Molecular Surfaces
What are Molecular Surfaces good for?
Partial Similarity
Shape Complementarity
Hydrophobilic Surface Area
Energetics and thermodynamics of molecular recognition
The MolFESD Concept
A fast journey through through the theoretical basis
MolFESD Concept: Physical Basis
MolFESD Concept: The Partition Coefficient
MolFESD Concept: Details
MolFESD Concept: Application to liquid interphase
What is this all good for?
MolFESD Concept: Our Sweetness Receptor Model
The Sweetness Triangle
Integration area covering the five-membered ring of sucrose
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