Institution: SCITEC
Departement: DSCTM
Typology: Academic collaboration, Facility, Industrial collaboration, Research field/topic, Skill
Location: via Mario Bianco 9 20131 Milano
Contacts:
- Giulia Morra (giulia.morra@cnr.it)
Description:
Computational Modelling: The main research directions developed in the lab are in silico drug discovery and modelling of basic biomolecular mechanisms on protein targets. Prediction of structure-function relationships is carried out by using all-atom computational modelling and Molecular Dynamics and by developing specific analysis methods based on statistical mechanics and AI. Computational drug discovery projects are enhanced by machine learning and strongly rely on in silico virtual screening and molecular docking. Starting from a protein target of interest, this approach leads to designing candidate hits as well as predicting their biological activity and pharmacokinetic parameters. Within SCITEC, our work relies on a strong interaction with the synthetic and medicinal chemistry unit (Dr. Bassanini, Dr. Arosio) and with the NMR unit (Dr. Ragona). HPC Linux cluster: The Biocomputing lab is equipped with an HPC Linux Cluster with 60 CPUs, 15 K20m GPUs and 2 P100 GPUs. 5 Linux Workstations, each one with a GPU, also support small-moderate calculations. Access to CINECA HPC Leonardo cluster via ISCRA/CN HPC grants. Modelling software: Schrodinger Suite, AMBER, GROMACS, NAMD, OPENMM, Gaussian, CHIMERA, VMD, PyMOL, Modeller, Rosetta, Boltz, Matlab, R and in-house scripts and dedicated analysis software. Computational biophysics: Expertise on specific systems such as the Heat Shock Protein family, GPCRs and their effectors, metamorphic proteins, nucleic acid-protein interactions, peptide design. Academic collaborations: Universita di Pavia, Universita' degli Studi di Padova, Universita' degli Studi di Milano, Brunel University of London, King's College, Medipol University Istanbul, Memorial Sloan-Kettering Cancer Center NY, Icahn at Mount Sinai NY, UCSF, Vanderbilt University, Purdue University. Industrial collaborations: Metreta srl for AI development
Team:
- Giulia Morra (giulia.morra@cnr.it)
- Elisabetta Moroni (elisabetta.moroni@cnr.it)
- Massimiliano Meli (massimiliano.meli@cnr.it)
Learning and modulating function from structural dynamics AI based drug discovery Computational discovery of new drug candidates targeting RNA/RNA-protein complexes