Current ProjectsHelix Analysis. Currently, helix analysis provides tools for producing segmented helical wheel diagrams and determining hydrophobic moments from the primary sequence of alpha-helical peptides. The pH facility will determine the fractional composition of charge states of the peptide at a specified pH. Soon: Build an alpha-helical peptide with specified internal and orientational properties and Helix Analysis will return the observed properties from solid-state NMR. Or upload the ssNMR values and Helix Analysis will provide a helical structure.
BSPy: Python Library for Analyzing Peptides in Lipid Bilayers. We developed a library of analysis tools for studying peptides in lipid bilayers. He is working with other researchers to make these tools more robust and user friendly. While the code is not ready for public use, the above link will direct users to the ever-improving documentation. Please contact Scott if you are interested in testing these libraries.
Diffusion and Periodic Boundary Conditions. Periodic boundry conditions will affect the lateral diffusion of molecules. This module will determine the PBC correction and perform a Baysian analysis for a know range of parameters. The code was written by Brian Camley. We hosted the code and performed minor tweaking. The corresponding manuscript is available here.
CHARMMing Redox Module. The redox calculations from Scott's graduate research have been added to CHARMM INterface and Graphics (CHARMMing). A lesson for performing redox calculations is included. Currently, only [4Fe-4S]-containing proteins are supported.
CHARMM Source Viewer. CHARMM Source Viewer v0.0.3 is a python library for marking up the CHARMM source code. Current functionality includes a drop-down menus to jump to a specific subroutine, the ability to collapse subroutines to improve readability, and hyperlinks for used modules and called subroutines to quickly access referenced code.
DC Biotech Resources. Technology transfer is necessary for the use of scientific knowledge. The DC region has a number of resources for the commercialization of technology. We have been compiling a list of these resources.