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Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States.
J Chem Theory Comput. 2016 Apr 12;12(4):1674-83. doi: 10.1021/acs.jctc.6b00044. Epub 2016 Mar 22.
J Chem Theory Comput. 2016.
PMID: 26959751
Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study.
Guareschi R, Floris FM, Amovilli C, Filippi C.
Guareschi R, et al.
J Chem Theory Comput. 2014 Dec 9;10(12):5528-37. doi: 10.1021/ct500723s.
J Chem Theory Comput. 2014.
PMID: 26583236
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Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte Carlo.
Guareschi R, Filippi C.
Guareschi R, et al.
J Chem Theory Comput. 2013 Dec 10;9(12):5513-25. doi: 10.1021/ct400876y. Epub 2013 Nov 22.
J Chem Theory Comput. 2013.
PMID: 26592286
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Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin.
Guareschi R, Valsson O, Curutchet C, Mennucci B, Filippi C.
Guareschi R, et al.
J Phys Chem Lett. 2016 Nov 17;7(22):4547-4553. doi: 10.1021/acs.jpclett.6b02043. Epub 2016 Nov 1.
J Phys Chem Lett. 2016.
PMID: 27786481
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SophosQM: Accurate Binding Affinity Prediction in Compound Optimization.
Guareschi R, Lukac I, Gilbert IH, Zuccotto F.
Guareschi R, et al.
ACS Omega. 2023 Apr 20;8(17):15083-15098. doi: 10.1021/acsomega.2c08132. eCollection 2023 May 2.
ACS Omega. 2023.
PMID: 37151542
Free PMC article.
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Evaluation of 3- and 4-Phenoxybenzamides as Selective Inhibitors of the Mono-ADP-Ribosyltransferase PARP10.
Korn P, Classen A, Murthy S, Guareschi R, Maksimainen MM, Lippok BE, Galera-Prat A, Sowa ST, Voigt C, Rossetti G, Lehtiö L, Bolm C, Lüscher B.
Korn P, et al. Among authors: guareschi r.
ChemistryOpen. 2021 Oct;10(10):939-948. doi: 10.1002/open.202100087. Epub 2021 Jun 19.
ChemistryOpen. 2021.
PMID: 34145784
Free PMC article.
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Nintedanib targets KIT D816V neoplastic cells derived from induced pluripotent stem cells of systemic mastocytosis.
Toledo MAS, Gatz M, Sontag S, Gleixner KV, Eisenwort G, Feldberg K, Hamouda AEI, Kluge F, Guareschi R, Rossetti G, Sechi AS, Dufva OMJ, Mustjoki SM, Maurer A, Schüler HM, Goetzke R, Braunschweig T, Kaiser A, Panse J, Jawhar M, Reiter A, Hilberg F, Ettmayer P, Wagner W, Koschmieder S, Brümmendorf TH, Valent P, Chatain N, Zenke M.
Toledo MAS, et al. Among authors: guareschi r.
Blood. 2021 Apr 15;137(15):2070-2084. doi: 10.1182/blood.2019004509.
Blood. 2021.
PMID: 33512435
Free article.
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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.
Zeng J, et al. Among authors: guareschi r.
Int J Mol Sci. 2018 Aug 31;19(9):2588. doi: 10.3390/ijms19092588.
Int J Mol Sci. 2018.
PMID: 30200318
Free PMC article.
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