Tags » Molecular Dynamics

Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers

A number of phenylbenzothiazole (PBT) compounds, such as ABT, exhibit antitumor activity. This property relies on the docking of these molecules to tyrosine kinase (TK), enzymes that are usually over-expressed in several types of carcinomas. 450 more words

Quantum Chemistry

Cholesterol: More Than Just Heart Attacks

When most people hear the word “cholesterol,” they think about their diet, heart disease, and statins. In fact, cholesterol is also an essential component in the membranes of your cells, the biosynthesis of which evolved in re… 312 more words

Biophysical Journal

Have scientists invented "super-chocolate"?

A thundering headline from the Daily Mail reads “We could soon be indulging in SUPER-CHOCOLATE: Scientists tweak ingredients at molecular level to help create perfect recipe”. 567 more words

News Stories

Literature Review: Predicting Efficiencies of Liquid Exfoliation by Surface Tension Matching and Modeling Microscopic Solvent-2D Material Interactions

This week, I am discussing two separate papers that both aim to identify rules for predicting which solvents will aid exfoliation and stabilization of 2D materials in solution. 1,998 more words

2D Materials


L. X. Peng*, M. T. Hsu*, M. Bonomi, D. A. Agard, and M. P. Jacobson.  “The free energy profile of tubulin straight-bent conformational changes, with implications for microtubule assembly and drug discovery”, PLoS Computational Biology, 10 (2014) e1003464.  6 more words

Molecular Dynamics


C.-H. Choi, B. A. Webb, M. Chimenti, M. P. Jacobson, and D. L. Barber.  “pH sensing by FAK-His58 regulates focal adhesion remodeling”, J. Cell. Biol., 202 (2013) 849-859.      33 more words

Molecular Dynamics


R. A. Aglietti, S. N. Floor, C. L. McClendon, M. P. Jacobson and J. D. Gross.  “Active site conformational dynamics are coupled to catalysis in the mRNA decapping enzyme Dcp2”, Structure, 21 (2013) 1571-1580.  Online  PMC3769517

Molecular Dynamics