136 Computational Solid State Pharmaceutics


Description:
We invite contributions on the use of computational approaches and tools to study pharmaceutical solid state (crystalline, amorphous, polymorphs, pseudopolymorphs). Such approaches include crystal structure prediction, physical and chemical stability prediction, (co)crystallization/solubilization, impurity purge, prediction of amorphous product properties, etc. Applications to pharmaceutical drug-product development are encouraged.

Sponsor:
Pharmaceutical Discovery, Development and Manufacturing Forum


Chair:
Yuriy Abramov
Senior Principal Scientist
Pfizer Global Research & Development
Chemical Research & Development
Groton, CT
06340
Email: Yuriy.A.Abramov@pfizer.com

Co-Chair:
Susan M. Reutzel-Edens
Eli Lilly & Company
Indianapolis, IN
Email: Reutzel-Edens_Susan_m@lilly.com


Papers:
Accurate and Efficient Representation of Intramolecular Energy in Ab Initio Generation of Crystal Structures
Isaac Sugden, Imperial College; Claire S. Adjiman, Imperial College London; Costas C. Pantelides, Process Systems Enterprise Ltd.; Christina-Anna Gatsiou, Imperial College London
A New Approach in Applying CSP for the Pharmaceutical Industry
Alan Jiang, XtalPi Inc; Shuhao Wen, XtalPi Inc
Capturing the Role of Temperature and the Sensitivity to Energy Function Complexity in Crystal Polymorph Stability Using Molecular Modeling
Eric Dybeck, University of Virginia; Nathan Abraham, The University of Colorado Boulder; Natalie Schieber, University of Colorado Boulder; Michael Shirts, University of Colorado Boulder
Can Lattice Dynamics with Anisotropic and Isotropic Thermal Expansion Accurately Estimate Thermodynamic Properties of Crystals Pharmaceutics Compared to Molecular Dynamics?
Nathan Abraham, The University of Colorado Boulder; Eric Dybeck, University of Virginia; Natalie Schieber, University of Colorado Boulder; Michael Shirts, University of Colorado Boulder
Prediction of Phase Transition Thermodynamics for Crystals of Pharmaceutical Compounds
Olexandr Isayev, University of North Carolina at Chapel Hill; Alexander Golbraikh, University of North Carolina at Chapel Hill; Eugene Muratov, A.V. Bogatsky Physical-Chemical Institute; Yuriy Abramov, Pfizer Global Research & Development; Alexander Tropsha, University of North Carolina at Chapel Hill
Crystal Engineering Applications of COSMO-RS
Christoph Loschen, COSMOlogic GmbH&CoKG; Jens Reinisch, COSMOlogic GmbH&CoKG; Andreas Klamt, COSMOlogic GmbH&CoKG
Enabling Rational Morphology Design and Crystal Engineering with Addict Software for Mechanistic Crystal Growth Models
Peng Zhu, Shanghai Jiao Tong University; Jinjin Li, Shanghai Jiao Tong University; Carl Tilbury, University of California, Santa Barbara; Yuanyuan Sun, University of California, Santa Barbara; Kevin Girard, Pfizer, Inc; Yuriy Abramov, Pfizer Global Research & Development; Michael F. Doherty, University of California, Santa Barbara
Abstract Submissions Closed