Reactive natural deep eutectic solvents increase selectivity and efficiency of lipase catalyzed esterification of carbohydrate polyols, A. R. Buzatu, M. A. Soler, S. Fortuna, O. Ozkilinc, D. M. Dreava, I. Bitcan, V. Badea, P. Giannozzi, F. Fogolari, L. Gardossi, F. Peter, A. Todea, C. G. Boeriu, Catalysis Today 426, 114373 (2024) (online at https://authors.elsevier.com/sd/article/S0920-5861(23)00397-8 )
Lipase-catalysed esterification in a reactive natural deep eutectic solvent leads to lauroylcholine chloride rather than glucose ester, A. R. Buzatu, M. A. Soler, O. Ozkilinc, S. Fortuna, D. M. Dreavă, I. Bîtcan, P. Giannozzi, F. Fogolari, L. Gardossi, F. Peter, A. Todea, C. G.a Boeriu, Reaction Chemistry & Engineering (2024), DOI: 10.1039/D4RE00209A )
2023
Quantum ESPRESSO: one further step towards the exascale, I. Carnimeo, F. Affinito, S. Baroni, O. Baseggio, L. Bellentani, R. Bertossa, P. Delugas, F. Ferrari Ruffino, S. Orlandini, F. Spiga, and P. Giannozzi, J. Chem. Theory Comput. (2023) (online at https://pubs.acs.org/doi/10.1021/acs.jctc.3c00249 )
Roadmap on Electronic Structure Codes in the Exascale Era, V Gavini, D Perez, X Gonze, M Giantomassi, M Torrent, L E Ratcliff, W Dawson, L Genovese, D R Bowler, T Miyazaki, A Nakata, L Truflandier, T D Kühne, C Plessl, R Schade, O Schütt, S Das, P Motamarri, A Gulans, A Buccheri, C Draxl, V Blum, M Rossi, S Kokott, M Scheffler, R M Richard, T L Windus, K-H Liou, M Dogan, J R Chelikowsky, F Gygi, J M Herbert, S Baroni, P Delugas, P Giannozzi, P Suryanarayana, Q Xu, J E Pask, M Govoni, V W-Z Yu, G Galli, Modelling and Simulation in Materials Science and Engineering 31, 06331 (2023)
Molecular electrostatics and pKa shifts calculations with the Generalized Born model. A tutorial through examples with Bluues2, M. A. Soler, O. Ozkilinc, Y. Hunashal, P. Giannozzi, G. Esposito and F. Fogolari , Comput. Phys. Commun. 287, 108716 (2023)
2022
Mechanism and thermodynamics of adsorption of diclofenac on graphene-based nanomaterials, D Veclani, M Tolazzi, F Fogolari, A Melchior, Journal of Environmental Chemical Engineering 10 (6), 108789 (2022)
Novel IGFALS mutations with predicted pathogenetic effects by the analysis of AlphaFold structure, A Franzoni, F Baldan, N Passon, C Mio, D Driul, P Cogo, F Fogolari, Endocrine, 1-4 (2022)
Data Structures and Algorithms for k-th Nearest Neighbours Conformational Entropy Estimation, R Borelli, A Dovier, F Fogolari, Biophysica 2 (4), 340-352 (2022)
Biallelic ATOH1 gene variant in siblings with pontocerebellar hypoplasia, developmental delay, and hearing loss, T Višnjar, A Maver, K Writzl, O Maloku, G Bergant, H Jaklič, D Neubauer, F Fogolari , N P Meglič, B Peterlin, Neurology Genetics 8 (3), 1 (2022)
A novel de novo missense NIPA1 mutation causing hereditary spastic paraplegia, D Fabbro, C Mio, F Fogolari, G Damante, EUROPEAN JOURNAL OF HUMAN GENETICS 30 (SUPPL 1), 314-314 (2022)
The corona of protein–gold nanoparticle systems: the role of ionic strength, C Cantarutti, Y Hunashal, C La Rosa, M Condorelli, S Giorgetti, V Bellotti, F Fogolari, D Esposito, Physical Chemistry Chemical Physics 24 (3), 1630-1637
Engineering of metal-MoS2 contacts to overcome Fermi level pinning, P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi, D. Esseni, Solid-State Electronics 194, 108378 (2022).
2021
Mio C., Passon N., Fogolari F., Cesario C., Novelli, A., Pittini C., Damante G., A novel de novo HDAC8 missense mutation causing Cornelia de Lange syndrome, Molecular Genetics & Genomic Medicine, 9 (9), e1612 (2021)
Fogolari F, Esposito G., Tidor B., Entropy of two-molecule correlated translational-rotational motions using the k-th nearest neighbour method, J. Chem. Theory. Comput., 17 (5), 3039-3051 (2021)
Garau J., Masnada S, Dragoni F, Sproviero D, Fogolari F, Gagliardi S, Varesio C, Orcesi S, Veggiotti P, Zuccotti GV, Pansarasa O, Tonduti D, Cereda C. , Case Report: Novel compound heterozygous RNASEH2B mutations cause Aicardi-Goutières Syndrome, Frontiers in immunology, 12, 672952 (2021)
Prakasam T., Hunashal Y., Cantarutti C., Giorgetti S., Faravelli G., Marchese L., Mondani V., Sharma S. K., Jagannathan R., Palmisano G., Bellotti V., Fogolari F., Olsen J.-C., Trabolsi A., Esposito G. Topologically non-trivial metal-organic assemblies inhibit b2-microglobulin amyloidogenesis, Cell reports Physical Sciences,2 (7), 100477 (2021)
Percipalle M., Hunashal Y., Steyaert J., Fogolari F., Esposito G., Structure of nanobody Nb23, Molecules 26 (12), 3567 (2021)
Fabbro D., Mio C., Fogolari F., Damante G., A novel de novo NIPA1 missense mutation associated to hereditary spastic paraplegia, Journal of Human Genetics 30 (SUPPL 1), 314 (2021)
Simulation study of Fermi level depinning in metal-MoS2 contacts, P Khakbaz, F Driussi, P Giannozzi, A Gambi, D Esseni, Solid-State Electronics 184, 108039 (2021)
Measuring Shared Electrons in Extended Molecular Systems: Covalent Bonds from Plane-Wave Representation of Wave Function, G La Penna, D Tiana, P Giannozzi, Molecules 26 (13), 4044 (2021)
Mahmoud S. S. M., Esposito G., Serra G., Fogolari F. , Generalized Born radii computation using linear models and neural networks, Bioinformatics, 36, 1757-1764 (2020)
Mio C., Fogolari F., Pezzoli L., D’Elia A.V., Iascone M., Damante G., Missense NR2F1 variant in monozygotic twins affected with the Bosch–Boonstra–Schaaf optic atrophy syndrome, Molecular Genetics & Genomic Medicine, e1278 (2020)
Hunashal Y., Cantarutti C., Giorgetti S., Marchese L., Fogolari F., Esposito G., Insights into a protein-nanoparticle system by paramagnetic perturbation NMR spectroscopy, Molecules 25 (21) 5187 (2020).
Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application, M. G. Pala, P. Giannozzi, D. Esseni, Phys. Rev. B102, 045410 (2020). DOI: https://doi.org/10.1103/PhysRevB.102.045410
Quantum ESPRESSO toward the exascale, P. Giannozzi, O. Baseggio, P. Bonfa’, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni, J. Chem. Phys. 152, 154105 (2020). DOI: https://doi.org/10.1063/5.0005082
Investigation of structural, electronic and magnetic properties of breathing Metal-Organic Framework MIL-47 (Mn): a first principles approach, M. Hosseini, D.E.P. Vanpoucke, P. Giannozzi, M. Berahmanf, N. Hadipour, RSC Adv. 10, 4786-4794 (2020). DOI : https://doi.org/10.1039/C9RA09196C
2019
Giorgio V., Fogolari. F, Lippe G., Bernardi P., OSCP subunit of mitochondrial ATP synthase: Role in regulation of enzyme function and of its transition to a pore, British Journal of Pharmacology, 176, 4247-4257, 2019
Cantarutti C., Fogolari F., Hunashal Y., Ferrara V., Caragnano A., Beltrami A.P., Livi U., Sponga S., Esposito G., Assessing the Effect of Preservation in Heart Transplant Protocol: Cold Ischemia Versus Normothermic Perfusion, Biomarkers and Applications, 03:139, 2019
Improved understanding of metal-graphene contacts, F. Driussi, S. Venica, A. Gahoi, A. Gambi, P. Giannozzi, S. Kataria, M.C. Lemme, P. Palestri, D. Esseni, Microelectronic Engineering 216, 111035 (2019). DOI: https://doi.org/10.1016/j.mee.2019.111035.
Fast hybrid density-functional computations using plane-wave basis sets, I. Carnimeo, S. Baroni, P. Giannozzi, Electron. Struct. 1, 015009 (2019). DOI: https://doi.org/10.1088/2516-1075/aaf7d4
2018
Antoniel M., Jones K. A., Antonucci S., Spolaore B., Fogolari F., Petronilli V., Giorgio V., Di Lisa F., Forte M., Szabò I., Lippe G., Bernardi P., Protonation of the unique histidine in OSCP subunit of F-ATP synthase inhibits the permeability transition pore at acidic pH, EMBO Reports, 19, 257-268, 2018
Fogolari F., Corazza A., Esposito G., Free energy, enthalpy and entropy from implicit solvent end-point simulations, Frontiers in molecular biosciences, 5, 11, 2018.
Brancolini G., Maschio M. C., Corazza A., Cantarutti C., Fogolari F., Corni S., Esposito G., Citrate-stabilized gold nanoparticles interfere with amyloid fibril formation: β2-microglobulin D76N and Delta-N6 variants., Nanoscale, 10, 4793-4806, 2018.
Capuano A., Fogolari F., Bucciotti F., Spessotto P., Nicolosi P. A., Mucignat M. T., Cervi M., Esposito G., Colombatti A., Doliana R. The α4β1/EMILIN1 interaction discloses a novel and unique integrin-ligand type of engagement, Matrix Biology, 66, 50-66, 2018.
Cantarutti C., G. Raj, Fogolari F., Giorgetti S., Corazza A., Bellotti, V., Naumov P., Esposito G., Interference of citrate-stabilized gold nanoparticles on β2-microglobulin oligomeric association, Chemical Communications, 54, 5422-5425, 2018.
Dongmo Foumthuim C. J., Corazza A., Berni, R., Esposito G., Fogolari F., Dynamics and thermodynamics of transthyretin association from molecular dynamics simulations, BioMedResearch International, 2018, 7480749, 2018.
Fogolari F., Maloku O., Dongmo Foumthuim C. J., Corazza A., Esposito G., PDB2ENTROPY and PDB2TRENT: conformational and rotational-translational entropy from molecular ensembles, Journal of Chemical Information and Modeling, 58, 1319-1324, 2018.
Cantarutti C., Bertoncin P., Giorgetti S., Bellotti V., Fogolari. F., Esposito G., The interaction of β2-microglobulin and gold nanoparticles: impact of coating, charge and size, Journal of Materials Chemistry B, 6, 5964-5974, 2018
Quantum Crystallography: Current Developments and Future Perspectives, A. Genoni, L. Bucinsky, N. Claiser, J. Contreras-Garcia, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.-M. Gillet, D. Jayatilaka, P. Macchi, A. Ø. Madsen, L. J. Massa, C. F. Matta, K. M. Merz, Ph. N. H. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky, Chem. Eur. J. 24, 10881-10905 (2018), DOI: https://doi.org/10.1002/chem.201705952
DFT study of graphene doping due to metal contacts, P. Khakbaz, F. Driussi, A. Gambi, P. Giannozzi, S. Venica, D. Esseni, A. Gahoi, S. Kataria, M.C. Lemme, Proceedings of the 24th Int. Conference on Simulation of Semiconductor Processes and Devices (SISPAD) 2019, pp.279-282. DOI: https://doi.org/10.1109/SISPAD.2019.8870456
Software for quantum simulations of tomorrow, P. Giannozzi, Il Nuovo Saggiatore 35, n.5-6, p. 34-38 (2019). https://www.ilnuovosaggiatore.sif.it/article/213
