NBCR Team Models Nucleotide Diffusion

An NBCR research team recently published a paper investigating the spatiotemporal diffusion of adenine di- and triphosphate (ADP and ATP) nucleotides through the myofilament lattice in heart muscle. The investigation of diffusion of these biomolecules is important because they regulate cardiac energetics and coupling between cell excitation and contraction. See full article

NBCR Researchers Publish New Molecular Dynamics Method

A team of NBCR researchers recently demonstrated a new accelerated molecular dynamics (aMD) implementation that enhances sampling of the conformational space of biomolecules by several orders of magnitude. More specifically, they developed an implementation of the aMD method using the OpenMM toolkit library. See full article

Next Steps for Exceptional NBCR High School Student: Finding New Anti-flu Compounds

By comparison with his peers, Eric Chen might be considered a veteran researcher. Currently a senior at Canyon Crest High School in northern San Diego County, he has already worked for two years in several laboratories – both computational and bench science – at UCSD and The Scripps Research Institute. “I’m lucky to have the opportunity,” says Chen, “to hop from one lab to another running computations, then validating the results in the biology lab, then doing more computational or crystal structure analysis.” See full article

Continuity 6.4 release

NBCR's multi-scale biological modeling suite, Continuity, issued a new release for version 6.4. New features include: on-demand compilation, which enables users to run models without manually compiling them first; an upgrade to Python 2.7 from Python 2.5; an upgraded MGLTools GUI framework; and the first ever release of 64 bit versions for Mac and Windows. Please see Download for more details and download instructions.

Pocket Full of Promise for Drug Target p53

Cancer remains the second leading cause of death, after heart diseases, in the US, and millions of people die from different types of cancer worldwide each year. The known tumor suppressor protein p53 is an important regulator of cell growth in normal cells and its dysfunction is closely related to tumor development and progression. Frequently tumor cells contain a mutated p53 protein that reduces or abolishes p53 anti-tumor activities. One of the current small molecules called PRIMA-1 (APR-246, aprea.com) has been shown to reactivate p53 activity and induce cell death preferentially in tumor cells. See full article

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