| pKa Values of Titrable Amino Acids at the Water/Membrane Interface VH Teixeira, D Vila-Viçosa, PBPS Reis, M Machuqueiro Journal of Chemical Theory and Computation 12 (3), 930-934, 2016 | 70 | 2016 |
| The impact of using single atomistic long-range cutoff schemes with the GROMOS 54A7 force field TFD Silva, D Vila-Viçosa, PBPS Reis, BL Victor, M Diem, C Oostenbrink, ... Journal of chemical theory and computation 14 (11), 5823-5833, 2018 | 51 | 2018 |
| Bioactivities of Centaurium erythraea (Gentianaceae) Decoctions: Antioxidant Activity, Enzyme Inhibition and Docking Studies L Guedes, PBPS Reis, M Machuqueiro, A Ressaissi, R Pacheco, ... Molecules 24 (20), 3795, 2019 | 41 | 2019 |
| PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations PBPS Reis, D Vila-Vicosa, W Rocchia, M Machuqueiro Journal of chemical information and modeling 60 (10), 4442-4448, 2020 | 37 | 2020 |
| A pH replica exchange scheme in the stochastic titration constant-pH MD method D Vila-Viçosa, PBPS Reis, AM Baptista, C Oostenbrink, M Machuqueiro Journal of chemical theory and computation 15 (5), 3108-3116, 2019 | 25 | 2019 |
| Role of counterions in constant-pH molecular dynamics simulations of PAMAM dendrimers PBPS Reis, D Vila-Viçosa, SRR Campos, AM Baptista, M Machuqueiro ACS omega 3 (2), 2001-2009, 2018 | 25 | 2018 |
| A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pKa Predictions in Proteins PBPS Reis, M Bertolini, F Montanari, W Rocchia, M Machuqueiro, ... Journal of chemical theory and computation 18 (8), 5068-5078, 2022 | 15* | 2022 |
| Antibody-antigen binding interface analysis in the big data era PBPS Reis, GP Barletta, L Gagliardi, S Fortuna, MA Soler, W Rocchia Frontiers in Molecular Biosciences 9, 945808, 2022 | 11 | 2022 |
| Optimization of an in Silico Protocol Using Probe Permeabilities to Identify Membrane Pan-Assay Interference Compounds PR Magalhães, PBPS Reis, D Vila-Viçosa, M Machuqueiro, BL Victor Journal of Chemical Information and Modeling 62 (12), 3034-3042, 2022 | 8 | 2022 |
| pKPDB: a protein data bank extension database of pKa and pI theoretical values PBPS Reis, DA Clevert, M Machuqueiro Bioinformatics 38 (1), 297-298, 2022 | 8 | 2022 |
| Identification of Pan-Assay INterference compoundS (PAINS) using an MD-based protocol PR Magalhães, PBPS Reis, D Vila-Viçosa, M Machuqueiro, BL Victor Computational Design of Membrane Proteins, 263-271, 2021 | 8 | 2021 |
| Extending the stochastic titration CpHMD to CHARMM36m JGN Sequeira, FEP Rodrigues, TGD Silva, PBPS Reis, M Machuqueiro The Journal of Physical Chemistry B 126 (40), 7870-7882, 2022 | 6 | 2022 |
| MembIT–A Tool to Calculate Solute Membrane Insertions and Deformations in Molecular Dynamics Simulations PMS Suzano, IDS Pires, TFD Silva, NFB Oliveira, PBPS Reis, ... Journal of Computational Biophysics and Chemistry 22 (05), 541-549, 2023 | 3 | 2023 |
| pK a Calculations in Membrane Proteins from Molecular Dynamics Simulations NFB Oliveira, TFD Silva, PBPS Reis, M Machuqueiro Computational Design of Membrane Proteins, 185-195, 2021 | 3 | 2021 |
| PypKa server: online pKa predictions and biomolecular structure preparation with precomputed data from PDB and AlphaFold DB PBPS Reis, DA Clevert, M Machuqueiro Nucleic Acids Research, gkae255, 2024 | | 2024 |
| A new generation of user-friendly and machine learning-accelerated methods for protein pKa calculations PBPS Reis | | 2023 |
| PyBindE: Development of a Simple Python MM-PBSA Implementation for Estimating Protein-Protein and Protein-Ligand Binding Energies J Vitorino, P Reis, M Machuqueiro MDPI, 2021 | | 2021 |
| Improving pKa calculations of membrane inserting amino acids using replica exchange CpHMD simulations PBPS Reis | | 2017 |
Miguel MachuqueiroBioISI, DQB, Faculdade de Ciências, Universidade de LisboaVerified email at ciencias.ulisboa.pt
