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Session Overview
Session
Poster - 03 Structure prediction: Crystal structure prediction
Time:
Sunday, 15/Aug/2021:
5:10pm - 6:10pm

Session Chair: Qiang Zhu

 


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Presentations

Poster session abstracts

Radomír Kužel


Machine Learning on Experimental Crystal Structures to parametrize Models of the Gibbs Energy in Computational Crystallography

Detlef WM Hofmann1, Liudmila LN Kuleshova2

1CRS4, Pula, Italy; 2FlexCryst, Uttenreuth, Germany

External Resource:
Video Link

Predicting the packing behaviour of porous organic cages

Emma Helen Wolpert, Kim E Jelfs

Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, White City Campus, London, W12 0BZ, UK

External Resource:
Video Link

Come for the drug, stay for the solvent!

Ioana Sovago, Peter Wood

The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB1 2EZ, UK

External Resource:
Video Link

Structural characterization of Cu-tpy-nucleotide ternary complexes

Suma Dilipkumar, Nethaji Munirathinam

Indian Institute of Science, Bengaluru, India

External Resource:
Video Link

CSP: Paracetamol via Grid Search & PSO

Milan Kočí

FSNPE,Czech Technical University in Prague, Prague, Czech Republic

External Resource:
Video Link