ID: 1930
/ Poster - 03 Structure prediction: 1
Poster session abstracts
Poster
Poster session abstracts
Radomír Kužel
ID: 758
/ Poster - 03 Structure prediction: 2
Theory, computation, modelling, data, standards
Oral/poster
MS: Crystal structure prediction, Data-driven discovery in crystallographyKeywords: Force Field, Machine Learning, Gibb's Energy, Crystal Structure Predicition
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
ID: 915
/ Poster - 03 Structure prediction: 3
Chemical crystallography, crystal structures
Poster
MS: Crystal structure prediction, Porous framework materials for gas adsorption/separation, Function and application of porous crystalsKeywords: Porous organic cages, modelling, coarse graining
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
ID: 859
/ Poster - 03 Structure prediction: 4
Theory, computation, modelling, data, standards
Oral/poster
MS: Crystal structure prediction, Handling of big data in crystallography, Data-driven discovery in crystallographyKeywords: Machine Learning, Solvent Prediction, CSD, big data
Come for the drug, stay for the solvent!
Ioana Sovago, Peter Wood
The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB1 2EZ, UK
ID: 1602
/ Poster - 03 Structure prediction: 5
Chemical crystallography, crystal structures
Poster
MS: Crystal structure predictionPosters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)Keywords: Metal-nucleotide interactions, ternary complex, coordination polymer, single crystal structure
Structural characterization of Cu-tpy-nucleotide ternary complexes
Suma Dilipkumar, Nethaji Munirathinam
Indian Institute of Science, Bengaluru, India
ID: 1917
/ Poster - 03 Structure prediction: 6
Theory, computation, modelling, data, standards
Poster
MS: Crystal structure predictionKeywords: paracetamol, PSO
CSP: Paracetamol via Grid Search & PSO
Milan Kočí
FSNPE,Czech Technical University in Prague, Prague, Czech Republic
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