Transmembrane Protease Serine 2 Proteolytic Cleavage of the SARS-CoV‑2 Spike Protein: A Mechanistic Quantum Mechanics/Molecular Mechanics Study to Inspire the Design of New Drugs To Fight the COVID-19 Pandemic
Teixeira, Luís M. C., Coimbra, João T. S., Ramos, Maria João, Fernandes, Pedro Alexandrino
Published in Journal of chemical information and modeling (23.05.2022)
Published in Journal of chemical information and modeling (23.05.2022)
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Journal Article
New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein–Protein Interfaces
Simões, Inês C. M, Costa, Inês P. D, Coimbra, João T. S, Ramos, Maria J, Fernandes, Pedro A
Published in Journal of chemical information and modeling (23.01.2017)
Published in Journal of chemical information and modeling (23.01.2017)
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Journal Article
Enabling Mitochondrial Uptake of Lipophilic Dications Using Methylated Triphenylphosphonium Moieties
Ong, How Chee, Hu, Zhang, Coimbra, João T. S, Ramos, Maria J, Kon, Oi Lian, Xing, Bengang, Yeow, Edwin K. L, Fernandes, Pedro A, García, Felipe
Published in Inorganic chemistry (01.07.2019)
Published in Inorganic chemistry (01.07.2019)
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Journal Article
Revisiting Partition in Hydrated Bilayer Systems
Coimbra, João T. S, Fernandes, Pedro A, Ramos, Maria J
Published in Journal of chemical theory and computation (09.05.2017)
Published in Journal of chemical theory and computation (09.05.2017)
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Journal Article
Venomous Peptides: Molecular Origin of the Toxicity of Snake Venom PLA2‑like Peptides
Coimbra, João T. S., Gissler, Antoine, Nitor, Emiel, Rostamipour, Kiana, Cunha, Ana V., Ramos, Maria J., Fernandes, Pedro A.
Published in JACS Au (25.11.2024)
Published in JACS Au (25.11.2024)
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Journal Article
Relevant Interactions of Antimicrobial Iron Chelators and Membrane Models Revealed by Nuclear Magnetic Resonance and Molecular Dynamics Simulations
Coimbra, João T. S, Moniz, Tânia, Brás, Natércia F, Ivanova, Galya, Fernandes, Pedro A, Ramos, Maria J, Rangel, Maria
Published in The journal of physical chemistry. B (18.12.2014)
Published in The journal of physical chemistry. B (18.12.2014)
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Journal Article
Biomolecular structure manipulation using tailored electromagnetic radiation: a proof of concept on a simplified model of the active site of bacterial DNA topoisomerase
Jarukanont, Daungruthai, Coimbra, João T S, Bauerhenne, Bernd, Fernandes, Pedro A, Patel, Shekhar, Ramos, Maria J, Garcia, Martin E
Published in Physical chemistry chemical physics : PCCP (21.10.2014)
Published in Physical chemistry chemical physics : PCCP (21.10.2014)
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Journal Article
Alkyl vs. aryl modifications: a comparative study on modular modifications of triphenylphosphonium mitochondrial vectors
Ong, How Chee, Coimbra, João T S, Kwek, Germain, Ramos, Maria J, Xing, Bengang, Fernandes, Pedro A, García, Felipe
Published in RSC chemical biology (02.12.2021)
Published in RSC chemical biology (02.12.2021)
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Journal Article
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes
Sousa, Sérgio F., Pinto, Gaspar R. P., Ribeiro, António J. M., Coimbra, João T. S., Fernandes, Pedro A., Ramos, Maria João
Published in Journal of computational chemistry (15.09.2013)
Published in Journal of computational chemistry (15.09.2013)
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Journal Article
A new scoring function for protein-protein docking that identifies native structures with unprecedented accuracy
Moreira, Irina S, Martins, João M, Coimbra, João T S, Ramos, Maria J, Fernandes, Pedro A
Published in Physical chemistry chemical physics : PCCP (28.01.2015)
Published in Physical chemistry chemical physics : PCCP (28.01.2015)
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Journal Article
Molecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motif
Sousa, Sérgio F., Coimbra, João T. S., Paramos, Diogo, Pinto, Rita, Guimarães, Rodrigo S., Teixeira, Vitor, Fernandes, Pedro A., Ramos, Maria J.
Published in Journal of molecular modeling (01.02.2013)
Published in Journal of molecular modeling (01.02.2013)
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Journal Article
Crosstalk of Nucleic Acid Mimics with Lipid Membranes: A Multifaceted Computational and Experimental Study
T Magalhães, Beatriz, S Coimbra, João T, M Silva, Raquel, Ferreira, Mariana, S Santos, Rita, Gameiro, Paula, Azevedo, Nuno F, Fernandes, Pedro A
Published in Biochemistry (Easton) (21.11.2024)
Published in Biochemistry (Easton) (21.11.2024)
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Journal Article