Carloni P - Search Results

1

Atomistic adsorption of PETase onto large-scale PET 3D-models that mimic reality.

Paiva P, Ippoliti E, Carloni P, Fernandes PA, Ramos MJ. Paiva P, et al. Among authors: carloni p. Phys Chem Chem Phys. 2025 Jan 8. doi: 10.1039/d4cp03488k. Online ahead of print. Phys Chem Chem Phys. 2025. PMID: 39775626

2

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery.

Conflitti P, Lyman E, Sansom MSP, Hildebrand PW, Gutiérrez-de-Terán H, Carloni P, Ansell TB, Yuan S, Barth P, Robinson AS, Tate CG, Gloriam D, Grzesiek S, Eddy MT, Prosser S, Limongelli V. Conflitti P, et al. Among authors: carloni p. Nat Rev Drug Discov. 2025 Jan 2. doi: 10.1038/s41573-024-01083-3. Online ahead of print. Nat Rev Drug Discov. 2025. PMID: 39747671 Review.

3

Molecular basis of the CYFIP2 and NCKAP1 autism-linked variants in the WAVE regulatory complex.

Xie S, Zuo K, De Rubeis S, Ruggerone P, Carloni P. Xie S, et al. Among authors: carloni p. Protein Sci. 2025 Jan;34(1):e5238. doi: 10.1002/pro.5238. Protein Sci. 2025. PMID: 39660913 Free PMC article.

4

Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution.

de Bruyn E, Dorn AE, Rossetti G, Fernandez C, Outeiro TF, Schulz JB, Carloni P. de Bruyn E, et al. Among authors: carloni p. J Chem Inf Model. 2024 Nov 11;64(21):8215-8226. doi: 10.1021/acs.jcim.4c01172. Epub 2024 Oct 27. J Chem Inf Model. 2024. PMID: 39462994 Free PMC article.

5

Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters.

Dmitrieva N, Gholami S, Alleva C, Carloni P, Alfonso-Prieto M, Fahlke C. Dmitrieva N, et al. Among authors: carloni p. EMBO J. 2024 Dec;43(24):6740-6765. doi: 10.1038/s44318-024-00279-y. Epub 2024 Oct 25. EMBO J. 2024. PMID: 39455803 Free PMC article.

6

Exascale simulations and beyond.

Carloni P, Sanbonmatsu K. Carloni P, et al. Curr Opin Struct Biol. 2024 Dec;89:102939. doi: 10.1016/j.sbi.2024.102939. Epub 2024 Oct 5. Curr Opin Struct Biol. 2024. PMID: 39368259 No abstract available.

7

MiMiC: A high-performance framework for multiscale molecular dynamics simulations.

Antalík A, Levy A, Kvedaravičiūtė S, Johnson SK, Carrasco-Busturia D, Raghavan B, Mouvet F, Acocella A, Das S, Gavini V, Mandelli D, Ippoliti E, Meloni S, Carloni P, Rothlisberger U, Olsen JMH. Antalík A, et al. Among authors: carloni p. J Chem Phys. 2024 Jul 14;161(2):022501. doi: 10.1063/5.0211053. J Chem Phys. 2024. PMID: 38990116

8

Impact of quantum and neuromorphic computing on biomolecular simulations: Current status and perspectives.

Diaz-Pier S, Carloni P. Diaz-Pier S, et al. Among authors: carloni p. Curr Opin Struct Biol. 2024 Aug;87:102817. doi: 10.1016/j.sbi.2024.102817. Epub 2024 May 24. Curr Opin Struct Biol. 2024. PMID: 38795562 Free article. Review.

9

Unlocking the elemental signature of European tea gardens: Implications for tea traceability.

Girolametti F, Annibaldi A, Illuminati S, Damiani E, Carloni P, Ajdini B, Fanelli M, Truzzi C. Girolametti F, et al. Among authors: carloni p. Food Chem. 2024 Sep 30;453:139641. doi: 10.1016/j.foodchem.2024.139641. Epub 2024 May 17. Food Chem. 2024. PMID: 38761733 Free article.

10

Effective data-driven collective variables for free energy calculations from metadynamics of paths.

Müllender L, Rizzi A, Parrinello M, Carloni P, Mandelli D. Müllender L, et al. Among authors: carloni p. PNAS Nexus. 2024 Apr 12;3(4):pgae159. doi: 10.1093/pnasnexus/pgae159. eCollection 2024 Apr. PNAS Nexus. 2024. PMID: 38665160 Free PMC article.

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