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