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Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals.

Bruce NJ, Narzi D, Trpevski D, van Keulen SC, Nair AG, Röthlisberger U, Wade RC, Carloni P, Hellgren Kotaleski J.

PLoS Comput Biol. 2019 Oct 30;15(10):e1007382. doi: 10.1371/journal.pcbi.1007382. eCollection 2019 Oct.


Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC.

Bolnykh V, Olsen JMH, Meloni S, Bircher MP, Ippoliti E, Carloni P, Rothlisberger U.

J Chem Theory Comput. 2019 Oct 8;15(10):5601-5613. doi: 10.1021/acs.jctc.9b00424. Epub 2019 Sep 25.


Promoting transparency and reproducibility in enhanced molecular simulations.

PLUMED consortium.

Nat Methods. 2019 Aug;16(8):670-673. doi: 10.1038/s41592-019-0506-8. No abstract available.


Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics.

Capelli R, Carloni P, Parrinello M.

J Phys Chem Lett. 2019 Jun 20;10(12):3495-3499. doi: 10.1021/acs.jpclett.9b01183. Epub 2019 Jun 12.


Dual binding mode of "bitter sugars" to their human bitter taste receptor target.

Fierro F, Giorgetti A, Carloni P, Meyerhof W, Alfonso-Prieto M.

Sci Rep. 2019 Jun 11;9(1):8437. doi: 10.1038/s41598-019-44805-z.


Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations.

Alfonso-Prieto M, Navarini L, Carloni P.

Front Mol Biosci. 2019 May 3;6:29. doi: 10.3389/fmolb.2019.00029. eCollection 2019. Review.


Investigating targets for neuropharmacological intervention by molecular dynamics simulations.

Rossetti G, Kless A, Lai L, Outeiro TF, Carloni P.

Biochem Soc Trans. 2019 Jun 28;47(3):909-918. doi: 10.1042/BST20190048. Epub 2019 May 13. Review.


MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.

Olsen JMH, Bolnykh V, Meloni S, Ippoliti E, Bircher MP, Carloni P, Rothlisberger U.

J Chem Theory Comput. 2019 Jun 11;15(6):3810-3823. doi: 10.1021/acs.jctc.9b00093. Epub 2019 May 6.


High-throughput screening discovers antifibrotic properties of haloperidol by hindering myofibroblast activation.

Rehman M, Vodret S, Braga L, Guarnaccia C, Celsi F, Rossetti G, Martinelli V, Battini T, Long C, Vukusic K, Kocijan T, Collesi C, Ring N, Skoko N, Giacca M, Del Sal G, Confalonieri M, Raspa M, Marcello A, Myers MP, Crovella S, Carloni P, Zacchigna S.

JCI Insight. 2019 Apr 18;4(8). pii: 123987. doi: 10.1172/jci.insight.123987. eCollection 2019 Apr 18.


Role of hydrophobic residues for the gaseous formation of helical motifs.

Liu L, Dong X, Liu Y, Österlund N, Gräslund A, Carloni P, Li J.

Chem Commun (Camb). 2019 Apr 25;55(35):5147-5150. doi: 10.1039/c9cc01898k.


Multiscale simulations on human Frizzled and Taste2 GPCRs.

Alfonso-Prieto M, Giorgetti A, Carloni P.

Curr Opin Struct Biol. 2019 Apr;55:8-16. doi: 10.1016/ Epub 2019 Mar 29. Review.


Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations.

Capelli R, Bochicchio A, Piccini G, Casasnovas R, Carloni P, Parrinello M.

J Chem Theory Comput. 2019 May 14;15(5):3354-3361. doi: 10.1021/acs.jctc.9b00118. Epub 2019 Apr 4.


Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor-Ligand Complexes.

Tarenzi T, Calandrini V, Potestio R, Carloni P.

J Chem Theory Comput. 2019 Mar 12;15(3):2101-2109. doi: 10.1021/acs.jctc.9b00040. Epub 2019 Feb 28.


Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions.

Sánchez-López C, Rossetti G, Quintanar L, Carloni P.

Int J Mol Sci. 2018 Dec 20;20(1). pii: E18. doi: 10.3390/ijms20010018. Review.


Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study.

Bochicchio A, Krepl M, Yang F, Varani G, Sponer J, Carloni P.

PLoS Comput Biol. 2018 Dec 6;14(12):e1006642. doi: 10.1371/journal.pcbi.1006642. eCollection 2018 Dec.


Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study.

Lv WL, Arnesano F, Carloni P, Natile G, Rossetti G.

Nucleic Acids Res. 2018 Dec 14;46(22):11687-11697. doi: 10.1093/nar/gky1082.


Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study.

Cao R, Giorgetti A, Bauer A, Neumaier B, Rossetti G, Carloni P.

Molecules. 2018 Oct 12;23(10). pii: E2616. doi: 10.3390/molecules23102616.


Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics.

Zeng J, Guareschi R, Damre M, Cao R, Kless A, Neumaier B, Bauer A, Giorgetti A, Carloni P, Rossetti G.

Int J Mol Sci. 2018 Aug 31;19(9). pii: E2588. doi: 10.3390/ijms19092588.


Reducing Mutant Huntingtin Protein Expression in Living Cells by a Newly Identified RNA CAG Binder.

Matthes F, Massari S, Bochicchio A, Schorpp K, Schilling J, Weber S, Offermann N, Desantis J, Wanker E, Carloni P, Hadian K, Tabarrini O, Rossetti G, Krauss S.

ACS Chem Neurosci. 2018 Jun 20;9(6):1399-1408. doi: 10.1021/acschemneuro.8b00027. Epub 2018 Mar 14.


Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion.

Nguyen TH, Zhang C, Weichselbaum E, Knyazev DG, Pohl P, Carloni P.

PLoS One. 2018 Feb 23;13(2):e0193454. doi: 10.1371/journal.pone.0193454. eCollection 2018.

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