[HTML][HTML] Co-evolution techniques are reshaping the way we do structural bioinformatics

S de Oliveira, C Deane - F1000Research, 2017 - ncbi.nlm.nih.gov
Co-evolution techniques were originally conceived to assist in protein structure prediction by
inferring pairs of residues that share spatial proximity. However, the functional relationships …

[PDF][PDF] Applications of contact predictions to structural biology

F Simkovic, S Ovchinnikov, D Baker, DJ Rigden - IUCrJ, 2017 - journals.iucr.org
Evolutionary pressure on residue interactions, intramolecular or intermolecular, that are
important for protein structure or function can lead to covariance between the two positions …

[HTML][HTML] Ab initio modelling of the structure of ToxA-like and MAX fungal effector proteins

L Rozano, YM Mukuka, JK Hane… - International Journal of …, 2023 - mdpi.com
Pathogenic fungal diseases in crops are mediated by the release of effector proteins that
facilitate infection. Characterising the structure of these fungal effectors is vital to …

[PDF][PDF] Molecular replacement using structure predictions from databases

AJ Simpkin, JMH Thomas, F Simkovic… - … Section D: Structural …, 2019 - journals.iucr.org
Molecular replacement (MR) is the predominant route to solution of the phase problem in
macromolecular crystallography. Where the lack of a suitable homologue precludes …

Potential DNA binding and nuclease functions of ComEC domains characterized in silico

JA Baker, F Simkovic, HMC Taylor… - Proteins: Structure …, 2016 - Wiley Online Library
Bacterial competence, which can be natural or induced, allows the uptake of exogenous
double stranded DNA (dsDNA) into a competent bacterium. This process is known as …

[PDF][PDF] Phasertng: directed acyclic graphs for crystallographic phasing

AJ McCoy, DH Stockwell, MD Sammito… - … Section D: Structural …, 2021 - journals.iucr.org
Crystallographic phasing strategies increasingly require the exploration and ranking of
many hypotheses about the number, types and positions of atoms, molecules and/or …

[HTML][HTML] Ensembles generated from crystal structures of single distant homologues solve challenging molecular-replacement cases in AMPLE

DJ Rigden, JMH Thomas, F Simkovic… - Biological …, 2018 - journals.iucr.org
Molecular replacement (MR) is the predominant route to solution of the phase problem in
macromolecular crystallography. Although routine in many cases, it becomes more effortful …

ConPlot: web-based application for the visualization of protein contact maps integrated with other data

F Sánchez Rodríguez, S Mesdaghi, AJ Simpkin… - …, 2021 - academic.oup.com
Covariance-based predictions of residue contacts and inter-residue distances are an
increasingly popular data type in protein bioinformatics. Here we present ConPlot, a web …

SEQUENCE SLIDER: integration of structural and genetic data to characterize isoforms from natural sources

RJ Borges, GHM Salvador, DC Pimenta… - Nucleic acids …, 2022 - academic.oup.com
Proteins isolated from natural sources can be composed of a mixture of isoforms with similar
physicochemical properties that coexist in the final steps of purification. Yet, even where …

[HTML][HTML] Identification of residue pairing in interacting β-strands from a predicted residue contact map

W Mao, T Wang, W Zhang, H Gong - BMC bioinformatics, 2018 - Springer
Background Despite the rapid progress of protein residue contact prediction, predicted
residue contact maps frequently contain many errors. However, information of residue …