Session 5
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Quantum Crystallographic Bonding Analysis
I will give a short introduction into techniques for chemical-bonding analysis from single-crystal diffraction data (multipole modeling, X-ray wavefunction refinement) and into quantum-chemical methods for deriving bonding descriptors
Read MoreMapping the favourable character of intermolecular contacts
Structure-based methods including docking and scoring of ligands aim to select the best potential hits for in vitro assays by ranking them according to predicted binding affinities. Virtual screening is based on docking programs providing several poses of the ligand within a binding site and a score attributed to each pose.
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Unveiling Distinct Ferroelectric Behaviour of Polar Polymorphic Forms of an Organic Molecular Crystal via Quantum Crystallography
Polymorphism, i.e., the ability of a molecule to possess diverse spatial arrangements in crystalline form, can lead to the exhibition of distinct properties.
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