Bioactivities of Centaurium erythraea (Gentianaceae) Decoctions: Antioxidant Activity, Enzyme Inhibition and Docking Studies von Guedes, Laura, Reis, Pedro B P S, Machuqueiro, Miguel, Ressaissi, Asma, Pacheco, Rita, Serralheiro, Maria Luísa

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The Impact of Using Single Atomistic Long-Range Cutoff Schemes with the GROMOS 54A7 Force Field von Silva, Tomás F. D, Vila-Viçosa, Diogo, Reis, Pedro B. P. S, Victor, Bruno L, Diem, Matthias, Oostenbrink, Chris, Machuqueiro, Miguel

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pK a Values of Titrable Amino Acids at the Water/Membrane Interface von Teixeira, Vitor H, Vila-Viçosa, Diogo, Reis, Pedro B. P. S, Machuqueiro, Miguel

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Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers von Reis, Pedro B. P. S, Vila-Viçosa, Diogo, Campos, Sara R. R, Baptista, António M, Machuqueiro, Miguel

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A pH Replica Exchange Scheme in the Stochastic Titration Constant-pH MD Method von Vila-Viçosa, Diogo, Reis, Pedro B. P. S, Baptista, António M, Oostenbrink, Chris, Machuqueiro, Miguel

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Antibody-Antigen Binding Interface Analysis in the Big Data Era von Reis, Pedro B. P. S., Barletta, German P., Gagliardi, Luca, Fortuna, Sara, Soler, Miguel A., Rocchia, Walter

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PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pK a Calculations von Reis, Pedro B. P. S, Vila-Viçosa, Diogo, Rocchia, Walter, Machuqueiro, Miguel

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PypKa server: online pKa predictions and biomolecular structure preparation with precomputed data from PDB and AlphaFold DB von Reis, Pedro B P S, Clevert, Djork-Arné, Machuqueiro, Miguel

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A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pKa Predictions in Proteins von Reis, Pedro BPS, Bertolini, Marco, Montanari, Floriane, Rocchia, Walter, Machuqueiro, Miguel, Clevert, Djork-Arné

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pKPDB: a protein data bank extension database of p Ka and pI theoretical values von Reis, Pedro B P S, Clevert, Djork-Arné, Machuqueiro, Miguel

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Optimization of an in Silico Protocol Using Probe Permeabilities to Identify Membrane Pan-Assay Interference Compounds von Magalhães, Pedro R., Reis, Pedro B. P. S., Vila-Viçosa, Diogo, Machuqueiro, Miguel, Victor, Bruno L.

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Extending the Stochastic Titration CpHMD to CHARMM36m von Sequeira, João G. N., Rodrigues, Filipe E. P., Silva, Telmo G. D., Reis, Pedro B. P. S., Machuqueiro, Miguel

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PypKa: A Flexible Python Module for Poisson-Boltzmann-Based p K a Calculations von Reis, Pedro B P S, Vila-Viçosa, Diogo, Rocchia, Walter, Machuqueiro, Miguel

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Identification of Pan-Assay INterference compoundS (PAINS) Using an MD-Based Protocol von Magalhães, Pedro R., Reis, Pedro B. P. S., Vila-Viçosa, Diogo, Machuqueiro, Miguel, Victor, Bruno L.

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PypKa server: online p K a predictions and biomolecular structure preparation with precomputed data from PDB and AlphaFold DB von Reis, Pedro B P S, Clevert, Djork-Arné, Machuqueiro, Miguel

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pKPDB: a protein data bank extension database of pKa and pI theoretical values von Reis, Pedro B P S, Clevert, Djork-Arné, Machuqueiro, Miguel

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pK a Calculations of GPCRs: Understanding Protonation States in Receptor Activation von Barreto, Carlos A. V., Vitorino, João N. M., Reis, Pedro B.P.S., Machuqueiro, Miguel, Moreira, Irina S.

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pKa Calculations of GPCRs: Understanding Protonation States in Receptor Activation von Barreto, Carlos A V, Vitorino, João N M, Reis, Pedro BPS, Machuqueiro, Miguel, Moreira, Irina S

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A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven p K a Predictions in Proteins von Reis, Pedro B P S, Bertolini, Marco, Montanari, Floriane, Rocchia, Walter, Machuqueiro, Miguel, Clevert, Djork-Arné

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pKPDB: a protein data bank extension database of p Ka and pI theoretical values von Reis, Pedro B. P. S., Clevert, Djork-Arné, Machuqueiro, Miguel, Wren, ed., Jonathan

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