758 Molecular Modeling in Solid Form Design

Friday, November 13, 2015: 8:30 AM - 11:00 AM
Ballroom D (Salt Palace Convention Center)

Informatics, ab initio quantum chemistry and density functional theory methods have the potential to drastically alter the way the pharmaceutical industry designs and develops solid forms. Such methods include: understanding the full polymorphic landscape using crystal structure prediction, mining data from the Cambridge Structure Database (CSD), using quantum chemistry and molecular dynamics simulations to understand API-excipient interactions, and designing ligands in the computer with targeted packing and dissolution properties. Speakers for this session should include topics that specifically use informatics and quantum chemistry methods in the design or the understanding of solid forms and their properties in drug-product development.

Pharmaceutical Discovery, Development and Manufacturing Forum
Computational Molecular Science and Engineering Forum (21), Pharmaceuticals (15B)
Geoff Wood Email: Geoffrey.Wood@pfizer.com
Anju Gupta Email: argche@rit.edu

8:30 AM
(758a) Stability By Design (SbD): Utilizing Material Science Principles to Predict Physical and Chemical Stability of Pharmaceutical Solids
Michael Brunsteiner, Corinna Gressl, Johannes G. Khinast, Amrit Paudel, Adrian L. Davis, Margaret Landis, Klimentina Pencheva, Garry Scrivens and Geoff Wood

8:55 AM
(758b) Exploring Polymorph Free Energy Landscapes with Hamiltonian Reweighted Molecular Dynamics
Eric Dybeck, Brittany Zimmerman, Natalie Schieber, Gerhard Koenig and Michael R. Shirts

9:20 AM
(758c) Molecular Modeling to Design and Control (M2DC): A First Principles Approach to Polymorph Prediction and Crystallization Unit Design
Conor Parks, Andy Koswara, Ramon Pena, Doraiswami Ramkrishna, Zoltan K. Nagy, Hsien-Hsin Tung and Shailendra Bordawekar

10:10 AM