All Outputs (4)

Protein docking using a single representation for protein surface, electrostatics and local dynamics (2019)
Journal Article
Rudden, L. S., & Degiacomi, M. T. (2019). Protein docking using a single representation for protein surface, electrostatics and local dynamics. Journal of Chemical Theory and Computation, 15(9), 5135-5143. https://doi.org/10.1021/acs.jctc.9b00474

Predicting the assembly of multiple proteins into specific complexes is critical to the understanding of their biological function in an organism, and thus the design of drugs to address their malfunction. Proteins are flexible molecules, and this in... Read More about Protein docking using a single representation for protein surface, electrostatics and local dynamics.

HspB1 phosphorylation regulates its intramolecular dynamics and mechanosensitive molecular chaperone interaction with filamin C (2019)
Journal Article
Collier, M. P., Alderson, T. R., de Villiers, C. P., Nicholls, D., Gastall, H. Y., Allison, T. M., Degiacomi, M. T., Jiang, H., Mlynek, G., Fürst, D. O., van der Ven, P. F., Djinovic-Carugo, K., Baldwin, A. J., Watkins, H., Gehmlich, K., & Benesch, J. L. (2019). HspB1 phosphorylation regulates its intramolecular dynamics and mechanosensitive molecular chaperone interaction with filamin C. Science Advances, 5(5), Article eaav8421. https://doi.org/10.1126/sciadv.aav8421

Mechanical force–induced conformational changes in proteins underpin a variety of physiological functions, typified in muscle contractile machinery. Mutations in the actin-binding protein filamin C (FLNC) are linked to musculo- skeletal pathologies c... Read More about HspB1 phosphorylation regulates its intramolecular dynamics and mechanosensitive molecular chaperone interaction with filamin C.

Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space (2019)
Journal Article
Degiacomi, M. T. (2019). Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space. Structure, 27(6), 1034-1040.e3. https://doi.org/10.1016/j.str.2019.03.018

Flexibility is often a key determinant of protein func- tion. To elucidate the link between their molecular structure and role in an organism, computational techniques such as molecular dynamics can be leveraged to characterize their conformational s... Read More about Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space.

Structural and functional consequences of age-related isomerization in α-crystallins (2019)
Journal Article
Lyon, Y. A., Collier, M. P., Riggs, D. L., Degiacomi, M. T., Benesch, J. L., & Julian, R. R. (2019). Structural and functional consequences of age-related isomerization in α-crystallins. Journal of Biological Chemistry, 294(19), 7546-7555. https://doi.org/10.1074/jbc.ra118.007052

Long-lived proteins are subject to spontaneous degradation and may accumulate a range of modifications over time, including subtle alterations such as side-chain isomerization. Recently, tandem MS has enabled identification and characterization of su... Read More about Structural and functional consequences of age-related isomerization in α-crystallins.