The Advanced Biomedlical Computing Center (ABCC) provides bioinformatics expertise
in analysis of genomics, proteomics, molecular modeling, microarray, application
and database development, database integration, data and laboratory information
management (LIMS) and data mining.
NextGen Sequence Analysis & Support We support several nextgen sequencing
platforms, each with multiple applications. As part of this effort, the ABCC has
collected and developed a substantial collection of software tools for nextgen sequence
analyses ranging from quality assessment to de novo assembly tools and applications.
The list of nextgen software tools is organized by categories of applications including
assemblers, mappers, variation identification tools, mutant impact assessment tools
and visualization tools, among others.
The Imaging and Visualization Group accelerates basic research at the Frederick
National Lab by conducting technology development in image analysis, bioinformatics
visualization, computing infrastructures and services to ease data sharing, reduce
duplicate efforts, and increase collaboration.
We provide scientific web application development supporting the National Cancer
Institute (NCI) and National Institutes of Health (NIH) scientists and staff. The
group focuses on web-enablement of scientific applications and easy to use user
interfaces for databases and portals.
The Simulation, Analysis, and Modeling (SAM) group maintains expertise in Computational
Chemistry; from modeling full proteins, examining protein-ligand interactions, predicting
absorption and emission spectra from fluorescent proteins, calculating low-energy
conformations of flexible nanoparticles, and accurately determining reaction profiles
for the formation and release of drugs in cancer research.
Theoretical Study of Electronic Mechanisms and Energetics of NO- and HNO- Releasing
Chemotherapeutics In support of the Laboratory of Chemical Carcinogenesis,
we have developed a novel quantum chemistry technique to extract and exhibit clearly
the electronic interactions responsible for the chemical properties of a system.
This procedure, termed Intrinsic Localized Density Analysis (ILDA), expresses a
complex quantum chemical wave function in terms of interactions between atomic-like
orbitals thereby providing simpler, and conventional descriptions of the inherent
bonding interactions. We are applying this technique for the study of the electronic
properties of a novel class of molecules known as diazeniumdiolates. These systems
are distinct in that they are capable of releasing nitric oxide (NO) and/or nitroxyl
(HNO). As such, they have significant potential as beneficial biological agents.
The release of NO involves the simultaneous breaking of single and double nitrogen-nitrogen
Theoretical Investigation of the Wild-Type Green Fluorescent Protein (wt-GFP)
Chromophore and Related Derivatives : The wt-GFP protein occurs naturally
in the jellyfish Aequorea victoria and fluoresces bright green light upon absorption
of blue light. It has been established that the fluorescence properties of wt-GFP
arise primarily from its central chromophore. The wt-GFP gene and its mutations,
which emit various colors, are widely used in cellular and molecular biology as
expression reporters and biosensors. A key to effective utilization is the design
of mutants that have desired absorption and emission properties. In this respect,
it is vital to determine the electronic structures that give rise to the observed
spectra, and to be able to predict their electronic properties accurately.
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