2023 AIChE Annual Meeting

Session: Computational solid state pharmaceutics

Chair

Co-Chairs

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

Presentations

12:30 PM

(600a) Thinking Outside the Box: Innovative Methods and Applications of Solid-State Modeling in Drug Discovery and Development.
Iuzzolino, L.

12:51 PM

(600b) Can Density Functional Theory Provide Insights into the Solid-State Photochemical Degradation of Pharmaceuticals?
Beran, G.

01:12 PM

(600c) A Comparison of Methods for Computing Relative Hydrate-Anhydrous Stability with Molecular Simulation
Dybeck, E.

01:33 PM

(600d) Computational Approach to Virtual Salt Screening: A Case Study of Aripiprazole Salts Crystallization
Abramov, Y., Shah, H., Michelle, C., Xie, T., Kuang, S.

01:54 PM

(600e) Purity Control Strategy in Crystallization Based on in-Silico Classification of Impurity Retention Mechanisms
Linehan, B.

02:15 PM

(600f) Morphology Prediction of Crystal Grown from Mixture Solvents
Zhao, Y., Padwal, N., Doherty, M. F.

02:36 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.
Fusti-Molnar, L.