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Ten years ago, Einstein@Home published its first astronomical discovery. The radio pulsar J2007+2722 was found in July 2010 with our radio pulsar search, analyzing data from the Arecibo Radio Telescope. The discovery [Link] appeared in print on 10 September 2010. A [Link] more detailed article about the discovery was published later.[Link] read more
By einstein@home at 2020-09-10
Another great GPUGRID-based work: studying the possible modulation of intrinsically disordered proteins through drugs.
Herrera-Nieto P, Pérez A, De Fabritiis G, Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations. Journal of chemical information and modeling 2020. doi:10.1021/acs.jcim.0c00381
The corresponding badge is labeled "Herrera-Nieto, JCIM 2020".
The extreme dynamic behavior of intrinsically disordered proteins hinders the development of drug-like compounds capable of modulating them. There are several examples of small molecules that specifically interact with disordered peptides. However, their mechanisms of action are still not well understood. Here, we use extensive molecular dynamics simulations combined with adaptive sampling algorithms to perform free ligand binding studies in the context of intrinsically disordered proteins. We tested this approach in the system composed by the D2 sub-domain of the disordered protein p27 and the small molecule SJ403. The results show several protein–ligand bound states characterized by the establishment of a loosely oriented interaction mediated by a limited number of contacts between the ligand and critical residues of p27. Finally, protein conformations in the bound state are likely to be explored by the isolated protein too, therefore supporting a model where the addition of the small molecule restricts the available conformational space.
By gpugrid at 2020-09-09
Wednesday 09/09, from 05:30 to 08:00 CEST, the IT services of UniTrento will not be available because of a planned IT maintenance. The TN-Grid server (hosted by UniTrento) will probably be not reachable during this period.
By tn-grid at 2020-09-08