Reis PB - Search Results

1

pK_a Calculations of GPCRs: Understanding Protonation States in Receptor Activation.

Barreto CAV, Vitorino JNM, Reis PBPS, Machuqueiro M, Moreira IS. Barreto CAV, et al. Among authors: reis pbps. J Chem Inf Model. 2024 Sep 9;64(17):6850-6856. doi: 10.1021/acs.jcim.4c01125. Epub 2024 Aug 16. J Chem Inf Model. 2024. PMID: 39150719 Free PMC article.

2

PypKa server: online pKa predictions and biomolecular structure preparation with precomputed data from PDB and AlphaFold DB.

Reis PBPS, Clevert DA, Machuqueiro M. Reis PBPS, et al. Nucleic Acids Res. 2024 Jul 5;52(W1):W294-W298. doi: 10.1093/nar/gkae255. Nucleic Acids Res. 2024. PMID: 38619040 Free PMC article.

3

Extending the Stochastic Titration CpHMD to CHARMM36m.

Sequeira JGN, Rodrigues FEP, Silva TGD, Reis PBPS, Machuqueiro M. Sequeira JGN, et al. Among authors: reis pbps. J Phys Chem B. 2022 Oct 13;126(40):7870-7882. doi: 10.1021/acs.jpcb.2c04529. Epub 2022 Oct 3. J Phys Chem B. 2022. PMID: 36190807 Free PMC article.

4

Antibody-Antigen Binding Interface Analysis in the Big Data Era.

Reis PBPS, Barletta GP, Gagliardi L, Fortuna S, Soler MA, Rocchia W. Reis PBPS, et al. Front Mol Biosci. 2022 Jul 14;9:945808. doi: 10.3389/fmolb.2022.945808. eCollection 2022. Front Mol Biosci. 2022. PMID: 35911958 Free PMC article.

5

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. 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.

6

Optimization of an in Silico Protocol Using Probe Permeabilities to Identify Membrane Pan-Assay Interference Compounds.

Magalhães PR, Reis PBPS, Vila-Viçosa D, Machuqueiro M, Victor BL. Magalhães PR, et al. Among authors: reis pbps. J Chem Inf Model. 2022 Jun 27;62(12):3034-3042. doi: 10.1021/acs.jcim.2c00372. Epub 2022 Jun 13. J Chem Inf Model. 2022. PMID: 35697029 Free PMC article.

7

Identification of Pan-Assay INterference compoundS (PAINS) Using an MD-Based Protocol.

Magalhães PR, Reis PBPS, Vila-Viçosa D, Machuqueiro M, Victor BL. Magalhães PR, et al. Among authors: reis pbps. Methods Mol Biol. 2021;2315:263-271. doi: 10.1007/978-1-0716-1468-6_15. Methods Mol Biol. 2021. PMID: 34302681

8

pK _a Calculations in Membrane Proteins from Molecular Dynamics Simulations.

Oliveira NFB, Silva TFD, Reis PBPS, Machuqueiro M. Oliveira NFB, et al. Among authors: reis pbps. Methods Mol Biol. 2021;2315:185-195. doi: 10.1007/978-1-0716-1468-6_11. Methods Mol Biol. 2021. PMID: 34302677

9

pKPDB: a protein data bank extension database of pKa and pI theoretical values.

Reis PBPS, Clevert DA, Machuqueiro M. Reis PBPS, et al. Bioinformatics. 2021 Dec 22;38(1):297-298. doi: 10.1093/bioinformatics/btab518. Bioinformatics. 2021. PMID: 34260689

10

BiP-overexpressing soybean plants display accelerated hypersensitivity response (HR) affecting the SA-dependent sphingolipid and flavonoid pathways.

Rodrigues JM, Coutinho FS, Dos Santos DS, Vital CE, Ramos JRLS, Reis PB, Oliveira MGA, Mehta A, Fontes EPB, Ramos HJO. Rodrigues JM, et al. Among authors: reis pb. Phytochemistry. 2021 May;185:112704. doi: 10.1016/j.phytochem.2021.112704. Epub 2021 Feb 25. Phytochemistry. 2021. PMID: 33640683

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