Bioactivities of Centaurium erythraea (Gentianaceae) Decoctions: Antioxidant Activity, Enzyme Inhibition and Docking Studies
Guedes, Laura, Reis, Pedro B P S, Machuqueiro, Miguel, Ressaissi, Asma, Pacheco, Rita, Serralheiro, Maria Luísa
Published in Molecules (Basel, Switzerland) (22.10.2019)
Published in Molecules (Basel, Switzerland) (22.10.2019)
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Journal Article
Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers
Reis, Pedro B. P. S, Vila-Viçosa, Diogo, Campos, Sara R. R, Baptista, António M, Machuqueiro, Miguel
Published in ACS omega (28.02.2018)
Published in ACS omega (28.02.2018)
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Journal Article
The Impact of Using Single Atomistic Long-Range Cutoff Schemes with the GROMOS 54A7 Force Field
Silva, Tomás F. D, Vila-Viçosa, Diogo, Reis, Pedro B. P. S, Victor, Bruno L, Diem, Matthias, Oostenbrink, Chris, Machuqueiro, Miguel
Published in Journal of chemical theory and computation (13.11.2018)
Published in Journal of chemical theory and computation (13.11.2018)
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Journal Article
pK a Values of Titrable Amino Acids at the Water/Membrane Interface
Teixeira, Vitor H, Vila-Viçosa, Diogo, Reis, Pedro B. P. S, Machuqueiro, Miguel
Published in Journal of chemical theory and computation (08.03.2016)
Published in Journal of chemical theory and computation (08.03.2016)
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Journal Article
Antibody-Antigen Binding Interface Analysis in the Big Data Era
Reis, Pedro B. P. S., Barletta, German P., Gagliardi, Luca, Fortuna, Sara, Soler, Miguel A., Rocchia, Walter
Published in Frontiers in molecular biosciences (14.07.2022)
Published in Frontiers in molecular biosciences (14.07.2022)
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Journal Article
pKPDB: a protein data bank extension database of p Ka and pI theoretical values
Reis, Pedro B P S, Clevert, Djork-Arné, Machuqueiro, Miguel
Published in Bioinformatics (Oxford, England) (22.12.2021)
Published in Bioinformatics (Oxford, England) (22.12.2021)
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Journal Article
A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pKa Predictions in Proteins
Reis, Pedro BPS, Bertolini, Marco, Montanari, Floriane, Rocchia, Walter, Machuqueiro, Miguel, Clevert, Djork-Arné
Published in Journal of chemical theory and computation (09.08.2022)
Published in Journal of chemical theory and computation (09.08.2022)
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Journal Article
Optimization of an in Silico Protocol Using Probe Permeabilities to Identify Membrane Pan-Assay Interference Compounds
Magalhães, Pedro R., Reis, Pedro B. P. S., Vila-Viçosa, Diogo, Machuqueiro, Miguel, Victor, Bruno L.
Published in Journal of chemical information and modeling (27.06.2022)
Published in Journal of chemical information and modeling (27.06.2022)
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Journal Article
Extending the Stochastic Titration CpHMD to CHARMM36m
Sequeira, João G. N., Rodrigues, Filipe E. P., Silva, Telmo G. D., Reis, Pedro B. P. S., Machuqueiro, Miguel
Published in The journal of physical chemistry. B (13.10.2022)
Published in The journal of physical chemistry. B (13.10.2022)
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Journal Article
pKPDB: a protein data bank extension database of pKa and pI theoretical values
Reis, Pedro B P S, Clevert, Djork-Arné, Machuqueiro, Miguel
Published in Bioinformatics (Oxford, England) (22.12.2021)
Published in Bioinformatics (Oxford, England) (22.12.2021)
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Journal Article
A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven p K a Predictions in Proteins
Reis, Pedro B P S, Bertolini, Marco, Montanari, Floriane, Rocchia, Walter, Machuqueiro, Miguel, Clevert, Djork-Arné
Published in Journal of chemical theory and computation (09.08.2022)
Published in Journal of chemical theory and computation (09.08.2022)
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Journal Article