biostudies-literatureUnknown18Di Rienzo LProtein-protein interactions regulate almost all cellular functions and rely on a fine tune of surface amino acids properties involved on both molecular partners. The disruption of a molecular association can be caused even by a single residue mutation, often leading to a pathological modification of a biochemical pathway. Therefore the evaluation of the effects of amino acid substitutions on binding, and the <i>ad hoc</i> design of protein-protein interfaces, is one of the biggest challenges in computational biology. Here, we present a novel strategy for computational mutation and optimization of protein-protein interfaces. Modeling the interaction surface properties using the Zernike polynomials, we describe the shape and electrostatics of binding sites with an ordered set of descriptorsComputational and structural biotechnology journal2678-2686https://www.ebi.ac.uk/biostudies/studies/S-EPMC7548301biostudies-literatureA novel strategy for molecular interfaces optimization: The case of Ferritin-Transferrin receptor interaction.PMC7548301Di Rienzo LTesti CMontemiglio LCBaiocco PMilanetti EBoffi ARuocco GfalseA novel strategy for molecular interfaces optimization: The case of Ferritin-Transferrin receptor interaction.Protein-protein interactions regulate almost all cellular functions and rely on a fine tune of surface amino acids properties involved on both molecular partners. The disruption of a molecular association can be caused even by a single residue mutation, often leading to a pathological modification of a biochemical pathway. Therefore the evaluation of the effects of amino acid substitutions on binding, and the <i>ad hoc</i> design of protein-protein interfaces, is one of the biggest challenges in computational biology. Here, we present a novel strategy for computational mutation and optimization of protein-protein interfaces. Modeling the interaction surface properties using the Zernike polynomials, we describe the shape and electrostatics of binding sites with an ordered set of descriptors2020-01-01T00:00:00Z20202026-05-02T22:55:05.303Z2020-10-29T12:39:29ZS-EPMC75483013310160610.1016/j.csbj.2020.09.020