139 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
Co-Sponsor(s):
Pharmaceuticals (15B)


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

Co-Chair:
Athanas Koynov
Merck
Rahway, NJ
Email: Athanas.Koynov@merck.com


Papers:
Rapid Temperature Correction to Lattice Energy Landscape for Crystal Structure Prediction
Mingjun Yang*, XtalPi Inc.; Eric Dybeck*, Pfizer; Guangxu Sun, XtalPi Inc.; Geoffrey Wood, Pfizer; Virginia Burger, XtalPi Inc.; Yang Liu, XtalPi Inc.; Peiyu Zhang, XtalPi Inc.; Jian Ma, XtalPi Inc.; Alan Jiang, XtalPi Inc.; Bruno C. Hancock, Pfizer Worldwide Research and Development; Shuhao Wen, XtalPi Inc.
Understanding the Effect of Changing Complexities of Potential Energy Functions on the Entropic Contribution to Free Energy Differences of Organic Polymorphs
Nathan Abraham, The University of Colorado Boulder; Michael Shirts, University of Colorado Boulder; Eric Dybeck*, Pfizer; Natalie Schieber, University of Colorado Boulder
Improved Efficiency in the Ab Initio Generation of Crystal Structures
Isaac Sugden, Imperial College; Claire S. Adjiman, Imperial College London; Constantinos C. Pantelides, Process Systems Enterprise Ltd.
Combining Simulation and Experiment to Understand Polymorph Selection of Drug Molecules in Different Solvents
Chengxiang Liu, North Carolina State University; Geoffrey Wood, Pfizer; Samir Kulkarni, Pfizer; Erik E. Santiso, North Carolina State University
Abstract Submissions Closed