COMPUTATIONAL MATERIAL SCIENTIST

Location: Groton, CT

The use of computational approaches to understand the structural properties and performance of new pharmaceutical molecules is a new and exciting area of research. This full-time position will be focused on using the latest computational approaches to determine the properties and stability of crystalline small molecule (Mw<~500) compounds that are new drug candidates. The employee will use a variety of techniques (including matched molecular pair analysis, full interaction maps, solvation energy calculation and hydrogen bonding propensity analyses) to compare and rank new molecules versus existing three-dimensional crystal structures (such as those in the Cambridge Crystallographic Database (CSD)). This will result in recommendations for targeted crystallization experiments and/or modifications to the molecular structure to provide enhanced physical properties and stability of the material in the solid state. In addition, the candidate will use computational methods to predict the morphology of crystalline materials and evaluate interfacial interactions with solvents and excipients.

Ideal candidates should be well versed in small molecule crystallography and computational chemistry techniques, and understand the basic concepts of solid form chemistry as applied to pharmaceutical small molecules. A recent graduate with a PhD from a chemistry, physics, materials science or engineering program is likely to be the ideal candidate. Familiarity with some or all of the following computational tools and techniques is needed:

• CCDC software applications (such as Mercury, Conquest, & Mogul)
• Materials Studio™
• Free energy calculations (in particular solvation energies)
• UNIX/LINUX and HPC environments
• Scripting languages such as Python or Perl
• Data mining, machine learning and management of large data sets
• Contemporary DFT methodology (plane-wave and atomic basis sets)
• Standard QM chemistry codes (such as Gaussian, qChem, GAMESS-US, cp2k, quantum espresso and VASP)
• All-atom molecular dynamics simulations and classical force-fields

Please submit your applications to: http://chc.tbe.taleo.net/chc04/ats/careers/requisition.jsp?org=LANCASTERLABS&cws=1&rid=4218