On the binding affinity of macromolecular interactions: daring to ask why proteins interact

PL Kastritis, AMJJ Bonvin - Journal of The Royal Society …, 2013 - royalsocietypublishing.org
Interactions between proteins are orchestrated in a precise and time-dependent manner,
underlying cellular function. The binding affinity, defined as the strength of these …

Probing native protein structures by chemical cross-linking, mass spectrometry, and bioinformatics

A Leitner, T Walzthoeni, A Kahraman, F Herzog… - Molecular & Cellular …, 2010 - ASBMB
Chemical cross-linking of reactive groups in native proteins and protein complexes in
combination with the identification of cross-linked sites by mass spectrometry has been in …

The ClusPro web server for protein–protein docking

D Kozakov, DR Hall, B Xia, KA Porter, D Padhorny… - Nature protocols, 2017 - nature.com
Abstract The ClusPro server (https://cluspro. org) is a widely used tool for protein–protein
docking. The server provides a simple home page for basic use, requiring only two files in …

Updates to the integrated protein–protein interaction benchmarks: docking benchmark version 5 and affinity benchmark version 2

T Vreven, IH Moal, A Vangone, BG Pierce… - Journal of molecular …, 2015 - Elsevier
We present an updated and integrated version of our widely used protein–protein docking
and binding affinity benchmarks. The benchmarks consist of non-redundant, high-quality …

Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment

MF Lensink, G Brysbaert, T Mauri… - Proteins: Structure …, 2021 - Wiley Online Library
We present the results for CAPRI Round 50, the fourth joint CASP‐CAPRI protein assembly
prediction challenge. The Round comprised a total of twelve targets, including six dimers …

Modeling protein–protein and protein–peptide complexes: CAPRI 6th edition

MF Lensink, S Velankar… - … : Structure, Function, and …, 2017 - Wiley Online Library
We present the sixth report evaluating the performance of methods for predicting the atomic
resolution structures of protein complexes offered as targets to the community‐wide initiative …

Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database

D Plewczynski, M Łaźniewski… - Journal of …, 2011 - Wiley Online Library
Docking is one of the most commonly used techniques in drug design. It is used for both
identifying correct poses of a ligand in the binding site of a protein as well as for the …

Ultra-fast FFT protein docking on graphics processors

DW Ritchie, V Venkatraman - Bioinformatics, 2010 - academic.oup.com
Motivation: Modelling protein–protein interactions (PPIs) is an increasingly important aspect
of structural bioinformatics. However, predicting PPIs using in silico docking techniques is …

pyDockWEB: a web server for rigid-body protein–protein docking using electrostatics and desolvation scoring

B Jiménez-García, C Pons, J Fernández-Recio - Bioinformatics, 2013 - academic.oup.com
pyDockWEB is a web server for the rigid-body docking prediction of protein–protein complex
structures using a new version of the pyDock scoring algorithm. We use here a new custom …

Modeling protein‐protein, protein‐peptide, and protein‐oligosaccharide complexes: CAPRI 7th edition

MF Lensink, N Nadzirin, S Velankar… - Proteins: Structure …, 2020 - Wiley Online Library
We present the seventh report on the performance of methods for predicting the atomic
resolution structures of protein complexes offered as targets to the community‐wide initiative …