João T. S. Coimbra

发表

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2009, J. Comput. Chem..

New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces

Pedro Alexandrino Fernandes, Maria João Ramos, João T. S. Coimbra, 2017, J. Chem. Inf. Model..

Exploring the permeation of fluoroquinolone metalloantibiotics across outer membrane porins by combining molecular dynamics simulations and a porin-mimetic in vitro model.

João T. S. Coimbra, P. Fernandes, M. Ramos, 2021, Biochimica et biophysica acta. Biomembranes.

The glycation site specificity of human serum transferrin is a determinant for transferrin's functional impairment under elevated glycaemic conditions.

João T. S. Coimbra, P. Fernandes, M. Ramos, 2014, The Biochemical journal.

Properties that rank protein:protein docking poses with high accuracy.

João T. S. Coimbra, Inês P. D. Costa, P. Fernandes, 2018, Physical chemistry chemical physics : PCCP.

Molecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motif

João T. S. Coimbra, P. Fernandes, M. Ramos, 2013, Journal of Molecular Modeling.

Revisiting Partition in Hydrated Bilayer Systems.

João T. S. Coimbra, P. Fernandes, M. Ramos, 2017, Journal of chemical theory and computation.

A new scoring function for protein-protein docking that identifies native structures with unprecedented accuracy.

Pedro A Fernandes, Maria J Ramos, Irina S Moreira, 2015, Physical chemistry chemical physics : PCCP.

Biomolecular structure manipulation using tailored electromagnetic radiation: a proof of concept on a simplified model of the active site of bacterial DNA topoisomerase.

João T. S. Coimbra, P. Fernandes, M. Ramos, 2014, Physical chemistry chemical physics : PCCP.

Molecular Dynamics Analysis of FAAH Complexed with Anandamide

João T. S. Coimbra, N. Russo, P. Fernandes, 2015 .

The binding of free and copper-complexed fluoroquinolones to OmpF porins: an experimental and molecular docking study

João T. S. Coimbra, P. Fernandes, P. Gameiro, 2017 .

Determining the glycation site specificity of human holo-transferrin.

Natércia F. Brás, João T. S. Coimbra, André M. N. Silva, 2018, Journal of inorganic biochemistry.

Synthesis and structural characterization, by spectroscopic and computational methods, of two fluorescent 3-hydroxy-4-pyridinone chelators bearing sulphorhodamine B and naphthalene

Natércia F. Brás, João T. S. Coimbra, P. Fernandes, 2016 .

Proteínas de Transporte

João T. S. Coimbra, 2015 .

Protein-ligand docking in the new millennium--a retrospective of 10 years in the field.

António J. M. Ribeiro, S F Sousa, A J M Ribeiro, 2013, Current medicinal chemistry.

Enabling Mitochondrial Uptake of Lipophilic Dications Using Methylated Triphenylphosphonium Moieties.

João T. S. Coimbra, P. Fernandes, M. Ramos, 2019, Inorganic chemistry.

Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations

João T. S. Coimbra, Prof. P. A. Fernandes, M. J. Ramos, 2023, J. Chem. Inf. Model..

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

João T. S. Coimbra, P. Fernandes, M. Ramos, 2022, J. Chem. Inf. Model..

Biomembrane simulations of 12 lipid types using the general amber force field in a tensionless ensemble

João T. S. Coimbra, P. Fernandes, M. Ramos, 2014, Journal of biomolecular structure & dynamics.