2023 AIChE Annual Meeting

Session: Computational solid state pharmaceutics

Chair

Co-Chairs

Steven Ferguson, University College Dublin
Daniel Hallow, 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.
Luca Iuzzolino

12:51 PM

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

01:12 PM

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

01:33 PM

(600d) Computational Approach to Virtual Salt Screening: A Case Study of Aripiprazole Salts Crystallization
Yuriy Abramov, Harsh Shah, Caroline Michelle, Tian Xie, Shanming Kuang

01:54 PM

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

02:15 PM

(600f) Morphology Prediction of Crystal Grown from Mixture Solvents
Yongsheng Zhao, Neha Padwal, Michael F. Doherty

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.
Laszlo Fusti-Molnar