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List of works by João T S Coimbra

A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones

scientific article published on 25 May 2019

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

scientific article published on 9 December 2014

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

scientific article

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

scientific article

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

scientific article published on 25 June 2013

Cover Feature: Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease (Chem. Eur. J. 42/2022)

scientific article published in 2022

Determining the glycation site specificity of human holo-transferrin

Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease

scientific article published in 2022

Enabling Mitochondrial Uptake of Lipophilic Dications Using Methylated Triphenylphosphonium Moieties

scientific article published on 11 June 2019

Influence of the environment on protein bond energies

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

article

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

scientific article published on 12 December 2016

P2X7-induced zeiosis promotes osteogenic differentiation and mineralization of postmenopausal bone marrow-derived mesenchymal stem cells

scientific article published on 28 August 2014

Properties that rank protein:protein docking poses with high accuracy

scientific article published on 01 August 2018

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

scientific article published on January 2013

Relevant Interactions of Antimicrobial Iron Chelators and Membrane Models Revealed by Nuclear Magnetic Resonance and Molecular Dynamics Simulations

article

Revisiting Partition in Hydrated Bilayer Systems

scientific article published on 7 April 2017

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

scientific article

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

scientific article published on 12 May 2022

Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology

scientific article published on 22 October 2018

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