Institute of Crystallography - CNR

Molecular dynamics simulations of proteins

Molecular dynamics simulations of biological macromolecules aimed at:

i) getting insights into their dynamic properties;

ii) identifying the conformational/functional effect of point mutations responsible for genetic diseases.

This research activity is devoted to the usage of a computational technique named molecular dynamics for the investigation of the dynamic behaviour of specific proteins of interest from a pharmacological/pharmaceutical point of view. The main aim is that of expanding the static views of the proteins resulting from the application of experimental techniques such as X–ray diffraction, cryo-EM, and NMR.

Reference works

– Delre, P., Alberga, D., Gijsbers, A., Sánchez-Puig, N., Nicolotti, O., Saviano, M., Siliqi, D., Mangiatordi, G.F. Exploring the role of elongation Factor-Like 1 (EFL1) in Shwachman-Diamond syndrome through molecular dynamics (2020) Journal of Biomolecular Structure and Dynamics, 38 (17), pp. 5219-5229.
– Macchia, E., Manoli, K., Holzer, B., Di Franco, C., Ghittorelli, M., Torricelli, F., Alberga, D., Mangiatordi, G.F., Palazzo, G., Scamarcio, G., Torsi, L. Single-molecule detection with a millimetre-sized transistor (2018) Nature Communications, 9 (1), art. no. 3223.
– Mangiatordi, G.F., Alberga, D., Pisani, L., Gadaleta, D., Trisciuzzi, D., Farina, R., Carotti, A., Lattanzi, G., Catto, M., Nicolotti, O. A rational approach to elucidate human monoamine oxidase molecular selectivity (2017) European Journal of Pharmaceutical Sciences, 101, pp. 90-99.
– Alberga, D., Nicolotti, O., Lattanzi, G., Nicchia, G.P., Frigeri, A., Pisani, F., Benfenati, V., Mangiatordi, G.F. A new gating site in human aquaporin-4: Insights from molecular dynamics simulations (2014) Biochimica et Biophysica Acta – Biomembranes, 1838 (12), pp. 3052-3060.

Principal Researcher
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