Reis PBPS - Search Results

1

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

2

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. 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

3

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. 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.

4

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: reis pbps. 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

5

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: reis pbps. 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

6

Bioactivities of Centaurium erythraea (Gentianaceae) Decoctions: Antioxidant Activity, Enzyme Inhibition and Docking Studies.

Guedes L, Reis PBPS, Machuqueiro M, Ressaissi A, Pacheco R, Serralheiro ML. Guedes L, et al. Among authors: reis pbps. Molecules. 2019 Oct 22;24(20):3795. doi: 10.3390/molecules24203795. Molecules. 2019. PMID: 31652501 Free PMC article.

7

PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pK_a Calculations.

Reis PBPS, Vila-Viçosa D, Rocchia W, Machuqueiro M. Reis PBPS, et al. J Chem Inf Model. 2020 Oct 26;60(10):4442-4448. doi: 10.1021/acs.jcim.0c00718. Epub 2020 Sep 16. J Chem Inf Model. 2020. PMID: 32857502

8

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

9

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

10

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.

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