Francesco Colizzi
Theoretical and Computational Chemistry Group (IQAC) · IQAC
Molecular Ocean Lab · IQAC
Biography
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Francesco Colizzi is a Tenured Scientist (Científico Titular) of the CSIC and Principal Investigator of the Molecular Ocean Lab at the Institute of Advanced Chemistry of Catalonia (IQAC-CSIC, Barcelona). The lab uses molecular dynamics as a "computational microscope" to study biological processes, with four main lines: plastic depolymerization (substrate-enzyme binding, adsorption, thermostability and allostery toward the design of improved enzymes), drug discovery against challenging targets such as RNA and protein-protein interactions, molecular biophysics, and marine molecular ecology (tracing molecular evolution in the ocean by combining structure-based protein computations and metagenomics). He studied Chemistry and Pharmaceutical Technologies at the University of Bologna, with a molecular modelling internship at ETH Zürich (2003-2004), and obtained a PhD in Pharmaceutical Sciences (computer-aided drug design) at the same university (2006-2009), including a stay at the University of California San Francisco. He was a research fellow at the University of Bologna, a postdoctoral fellow at SISSA (Trieste, 2010-2013), with research stays at the Weizmann Institute of Science and the Université de Sherbrooke, and a Marie Curie fellow in the Molecular Modeling and Bioinformatics group at IRB Barcelona (2016-2021). In 2021 he started the Molecular Ocean Lab as a Ramón y Cajal researcher at the Institut de Ciències del Mar (ICM-CSIC), and since 2023 he leads it at IQAC-CSIC. Keywords: molecular dynamics, enhanced sampling, free-energy calculations, ligand and molecular design, drug discovery, RNA and DNA simulations, plastic depolymerization and upcycling, marine ecology, molecular evolution. |
Profile
| Institution | IQAC |
| Position | Científico Titular (CSIC), Principal Investigator of the Molecular Ocean Lab, IQAC-CSIC |
| Home page | https://molecularocean.csic.es/ |
| Contact email | fcolizzi@icm.csic.es |
| ORCID | 0000-0001-5601-1452 |
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Research
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Publications 29 entries
- Why Do PETases Struggle with Crystalline PET? Catalytic Ensemble Sampling Reveals Molecular Bottlenecks Article · 16 Apr 2026
- Energetic Constraints in the Enzymatic Depolymerization of Crystalline PET Preprint · 5 Dec 2025
- Leveraging Cryptic Ligand Envelopes through Enhanced Molecular Simulations Article · 31 Dec 2024
- Characterization of p38α autophosphorylation inhibitors that target the non-canonical activation pathway Article · 12 Jun 2023
- On the Binding Mode and Molecular Mechanism of Enzymatic Polyethylene Terephthalate Degradation Article · 5 May 2023
View all (24 more)
- pH-Dependent Capping Interactions Induce Large-Scale Structural Transitions in i-Motifs Article · 6 Feb 2023
- Cover Image, Volume 13, Issue 1 Article · Jan 2023
- High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations Article · 28 Dec 2022
- Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain Article · 14 Jun 2022
- Prediction Of The Impact Of Genetic Variability On Drug Sensitivity For Clinically Relevant EGFR Mutations Preprint · 25 Apr 2022
- Probing allosteric regulations with coevolution-driven molecular simulations Article · 10 Sep 2021
- DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs Article · 28 Aug 2020
- Exploring the Conformational Landscape of Bioactive Small Molecules Article · 10 Aug 2020
- Bioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up In Silico Drug Discovery Article · 6 Aug 2020
- Asymmetric base-pair opening drives helicase unwinding dynamics Article · 18 Oct 2019
- Promoting transparency and reproducibility in enhanced molecular simulations Article · 30 Jul 2019
- Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics Article · 14 Feb 2019
- Plasticity in oligomerization, operator architecture, and DNA binding in the mode of action of a bacterial B12-based photoreceptor Article · Nov 2018
- Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis Article · 15 Jul 2016
- Using Reweighted Pulling Simulations to Characterize Conformational Changes in Riboswitches Book / chapter · 2015
- Probing Riboswitch Binding Sites with Molecular Docking, Focused Libraries, and In-line Probing Assays Book / chapter · 29 Oct 2013
- Design, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium falciparum Enoyl-ACP-reductase ( Pf FabI) Article · 25 Sep 2013
- Ligand-induced stabilization of the aptamer terminal helix in the add adenine riboswitch Article · 19 Sep 2013
- RNA Unwinding from Reweighted Pulling Simulations Article · 6 Mar 2012
- Single-Molecule Pulling Simulations Can Discern Active from Inactive Enzyme Inhibitors Article · 12 May 2010
- Automated Docking Screens: A Feasibility Study Article · 31 Aug 2009
- Mechanical Features of Plasmodium falciparum Acyl Carrier Protein in the Delivery of Substrates Article · 13 Nov 2008
- Multi-target-directed coumarin derivatives: hAChE and BACE1 inhibitors as potential anti-Alzheimer compounds Article · Jan 2008
- Design, synthesis, and biological evaluation of substituted 2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamine related compounds as fructose-1,6-bisphosphatase inhibitors Article · Dec 2006
