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Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes.
J Chem Inf Model. 2023 Jan 9;63(1):161-172. doi: 10.1021/acs.jcim.2c01164. Epub 2022 Dec 5.
J Chem Inf Model. 2023.
PMID: 36468829
Free article.
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study.
Paulikat M, Aranda J, Ippoliti E, Orozco M, Carloni P.
Paulikat M, et al.
J Phys Chem Lett. 2022 Dec 29;13(51):12004-12010. doi: 10.1021/acs.jpclett.2c03100. Epub 2022 Dec 20.
J Phys Chem Lett. 2022.
PMID: 36540944
Free PMC article.
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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.
Raghavan B, Paulikat M, Ahmad K, Callea L, Rizzi A, Ippoliti E, Mandelli D, Bonati L, De Vivo M, Carloni P.
Raghavan B, et al. Among authors: paulikat m.
J Chem Inf Model. 2023 Jun 26;63(12):3647-3658. doi: 10.1021/acs.jcim.3c00557. Epub 2023 Jun 15.
J Chem Inf Model. 2023.
PMID: 37319347
Free PMC article.
Review.
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Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail.
Paulikat M, Piccini G, Ippoliti E, Rossetti G, Arnesano F, Carloni P.
Paulikat M, et al.
J Chem Inf Model. 2023 Nov 27;63(22):7124-7132. doi: 10.1021/acs.jcim.3c01363. Epub 2023 Nov 10.
J Chem Inf Model. 2023.
PMID: 37947485
Free PMC article.
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Low-barrier hydrogen bonds in enzyme cooperativity.
Dai S, Funk LM, von Pappenheim FR, Sautner V, Paulikat M, Schröder B, Uranga J, Mata RA, Tittmann K.
Dai S, et al. Among authors: paulikat m.
Nature. 2019 Sep;573(7775):609-613. doi: 10.1038/s41586-019-1581-9. Epub 2019 Sep 18.
Nature. 2019.
PMID: 31534226
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A high-throughput computational approach to UV-Vis spectra in protein mutants.
Paulikat M, Mata RA, Gelabert R.
Paulikat M, et al.
Phys Chem Chem Phys. 2019 Oct 7;21(37):20678-20692. doi: 10.1039/c9cp03908b. Epub 2019 Sep 11.
Phys Chem Chem Phys. 2019.
PMID: 31508628
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Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase.
Paulikat M, Wechsler C, Tittmann K, Mata RA.
Paulikat M, et al.
Biochemistry. 2017 Apr 4;56(13):1854-1864. doi: 10.1021/acs.biochem.6b00984. Epub 2017 Mar 22.
Biochemistry. 2017.
PMID: 28296385
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