Computational solid state pharmaceutics | AIChE

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Computational solid state pharmaceutics

Chair(s)

Co-chair(s)

Ferguson, S., University College Dublin
Hallow, D., Bristol-Myers Squibb Company

This session considers computational methodologies applied to solid state properties prediction, including virtual solid form screening, crystal structure prediction, morphology optimization and impurity control. Computational approaches include advanced quantum mechanical, molecular dynamics and molecular mechanics simulations.

Presentations

12:30 PM
(600a) Thinking Outside the Box: Innovative Methods and Applications of Solid-State Modeling in Drug Discovery and Development.
12:51 PM
(600b) Can Density Functional Theory Provide Insights into the Solid-State Photochemical Degradation of Pharmaceuticals?
1:12 PM
(600c) A Comparison of Methods for Computing Relative Hydrate-Anhydrous Stability with Molecular Simulation
1:33 PM
(600d) Computational Approach to Virtual Salt Screening: A Case Study of Aripiprazole Salts Crystallization
1:54 PM
(600e) Purity Control Strategy in Crystallization Based on in-Silico Classification of Impurity Retention Mechanisms
2:15 PM
(600f) Morphology Prediction of Crystal Grown from Mixture Solvents
2:36 PM
(600g) Introducing Qfdft and Qfconfsearchdft Applications for Super Fast and Accurate Ab-Initio DFT-D4 Projects and for Robust Conformation Searches of Drug Molecules.

Topics 

Pharmaceutical Development

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Pricing

Individuals

AIChE Pro Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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