Machuqueiro M - Search Results

1

A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pK_a Predictions in Proteins.

Reis PBPS, Bertolini M, Montanari F, Rocchia W, Machuqueiro M, Clevert DA. Reis PBPS, et al. Among authors: machuqueiro m. J Chem Theory Comput. 2022 Aug 9;18(8):5068-5078. doi: 10.1021/acs.jctc.2c00308. Epub 2022 Jul 15. J Chem Theory Comput. 2022. PMID: 35837736 Free PMC article.

2

Multiplexed cellular profiling identifies an organoselenium compound as an inhibitor of CRM1-mediated nuclear export.

Jimenez L, Mayoral-Varo V, Amenábar C, Ortega J, Sequeira JGN, Machuqueiro M, Mourato C, Silvestri R, Angeli A, Carta F, Supuran CT, Megías D, Ferreira BI, Link W. Jimenez L, et al. Among authors: machuqueiro m. Traffic. 2022 Dec;23(12):587-599. doi: 10.1111/tra.12872. Traffic. 2022. PMID: 36353954 Free PMC article.

3

Constant-pH MD Simulations of an Oleic Acid Bilayer.

Vila-Viçosa D, Teixeira VH, Baptista AM, Machuqueiro M. Vila-Viçosa D, et al. Among authors: machuqueiro m. J Chem Theory Comput. 2015 May 12;11(5):2367-76. doi: 10.1021/acs.jctc.5b00095. Epub 2015 Apr 27. J Chem Theory Comput. 2015. PMID: 26574431

4

Constant-pH MD Simulations of DMPA/DMPC Lipid Bilayers.

Santos HA, Vila-Viçosa D, Teixeira VH, Baptista AM, Machuqueiro M. Santos HA, et al. Among authors: machuqueiro m. J Chem Theory Comput. 2015 Dec 8;11(12):5973-9. doi: 10.1021/acs.jctc.5b00956. Epub 2015 Nov 20. J Chem Theory Comput. 2015. PMID: 26588046

5

pK(a) Values of Titrable Amino Acids at the Water/Membrane Interface.

Teixeira VH, Vila-Viçosa D, Reis PB, Machuqueiro M. Teixeira VH, et al. Among authors: machuqueiro m. J Chem Theory Comput. 2016 Mar 8;12(3):930-4. doi: 10.1021/acs.jctc.5b01114. Epub 2016 Feb 16. J Chem Theory Comput. 2016. PMID: 26863409

6

Membrane-Induced p K_a Shifts in wt-pHLIP and Its L16H Variant.

Vila-Viçosa D, Silva TFD, Slaybaugh G, Reshetnyak YK, Andreev OA, Machuqueiro M. Vila-Viçosa D, et al. Among authors: machuqueiro m. J Chem Theory Comput. 2018 Jun 12;14(6):3289-3297. doi: 10.1021/acs.jctc.8b00102. Epub 2018 May 17. J Chem Theory Comput. 2018. PMID: 29733633 Free PMC article.

7

Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers.

Reis PBPS, Vila-Viçosa D, Campos SRR, Baptista AM, Machuqueiro M. Reis PBPS, et al. Among authors: machuqueiro m. ACS Omega. 2018 Feb 28;3(2):2001-2009. doi: 10.1021/acsomega.7b01708. Epub 2018 Feb 19. ACS Omega. 2018. PMID: 30023821 Free PMC article.

8

Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field.

Nunes R, Vila-Viçosa D, Machuqueiro M, Costa PJ. Nunes R, et al. Among authors: machuqueiro m. J Chem Theory Comput. 2018 Oct 9;14(10):5383-5392. doi: 10.1021/acs.jctc.8b00278. Epub 2018 Sep 28. J Chem Theory Comput. 2018. PMID: 30215528

9

The Impact of Using Single Atomistic Long-Range Cutoff Schemes with the GROMOS 54A7 Force Field.

Silva TFD, Vila-Viçosa D, Reis PBPS, Victor BL, Diem M, Oostenbrink C, Machuqueiro M. Silva TFD, et al. Among authors: machuqueiro m. J Chem Theory Comput. 2018 Nov 13;14(11):5823-5833. doi: 10.1021/acs.jctc.8b00758. Epub 2018 Nov 2. J Chem Theory Comput. 2018. PMID: 30354115

10

A pH Replica Exchange Scheme in the Stochastic Titration Constant-pH MD Method.

Vila-Viçosa D, Reis PBPS, Baptista AM, Oostenbrink C, Machuqueiro M. Vila-Viçosa D, et al. Among authors: machuqueiro m. J Chem Theory Comput. 2019 May 14;15(5):3108-3116. doi: 10.1021/acs.jctc.9b00030. Epub 2019 Apr 3. J Chem Theory Comput. 2019. PMID: 30908045

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