528 Computational Approaches for API Process Development - Crystallization and Reaction

Wednesday, November 18, 2020: 8:00 AM - 9:00 AM
Pharmaceutical Discovery, Development and Manufacturing Forum (26) (PreRecorded+)

Description:
This session covers a broad spectrum of modeling approaches centered on reaction and crystallization applications, including solid state modeling, solid solubility and solvent selection, reaction kinetics for thermal process safety assessment and process optimization, and development of general-purpose neural network potential allowing near couple-cluster prediction of chemistry problems involving organic molecules.

Sponsor:
Pharmaceutical Discovery, Development and Manufacturing Forum
Co-Sponsor(s):
Crystallization and Evaporation (02B)
Chair:
Peter Clark Email: peter.clark@scale-up.com
Co-Chair:
Yuriy Abramov Email: yuriy.abramov@xtalpi.com


(528a) Finite-Size Effects on the Chemical Potentials of Molecular Solids
Eric Dybeck and Geoffrey Wood


(528b) Computer-Aided Design of Solvent Blends for the Crystallisation of Ibuprofen – Regulating Crystal Morphology By the Spiral Growth Model
Oliver L. Watson, Suela Jonuzaj, George Jackson, Amparo Galindo and Claire S. Adjiman


(528c) Machine Learning for Thermodynamic Properties of Materials: Towards the Prediction of Solubility
Florence H. Vermeire and William H. Green


(528d) Approaching Coupled Cluster Accuracy with a General-Purpose Neural Network Potential
Olexandr Isayev


(528e) Kinetic Modelling and Risk Assessment of an Exothermic Fed-Batch Reaction Using Calorimetry
Han Xia, Brandon Reizman, Meera Mahadevan, Niall Mitchell, Sam Wilkinson and Xiaohui Liu


(528f) Kinetic Modeling of a Non-Homogeneous Metal-Catalyzed Reaction System for Drug Synthesis
Brandon Reizman, Meera Mahadevan, Niall Mitchell, Sam Wilkinson and Xiaohui Liu
See more of this Group/Topical: Pharmaceutical Discovery, Development and Manufacturing Forum
<< Previous Session | Next Session >>