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 …

GRAMM web server for protein docking

A Singh, MM Copeland, PJ Kundrotas… - … Drug Discovery and …, 2023 - Springer
Prediction of the structure of protein complexes by docking methods is a well-established
research field. The intermolecular energy landscapes in protein–protein interactions can be …

Blind prediction of homo‐and hetero‐protein complexes: The CASP13‐CAPRI experiment

MF Lensink, G Brysbaert, N Nadzirin… - Proteins: Structure …, 2019 - Wiley Online Library
We present the results for CAPRI Round 46, the third joint CASP‐CAPRI protein assembly
prediction challenge. The Round comprised a total of 20 targets including 14 homo …

Improved antibody‐specific epitope prediction using alphafold and abadapt

Z Xu, A Davila, J Wilamowski, S Teraguchi… - …, 2022 - Wiley Online Library
Antibodies recognize their cognate antigens with high affinity and specificity, but the
prediction of binding sites on the antigen (epitope) corresponding to a specific antibody …

AbAdapt: an adaptive approach to predicting antibody–antigen complex structures from sequence

A Davila, Z Xu, S Li, J Rozewicki… - Bioinformatics …, 2022 - academic.oup.com
Motivation The scoring of antibody–antigen docked poses starting from unbound homology
models has not been systematically optimized for a large and diverse set of input …

Application of docking methodologies to modeled proteins

A Singh, T Dauzhenka, PJ Kundrotas… - Proteins: Structure …, 2020 - Wiley Online Library
Protein docking is essential for structural characterization of protein interactions. Besides
providing the structure of protein complexes, modeling of proteins and their complexes is …

HMI-PRED: a web server for structural prediction of host-microbe interactions based on interface mimicry

E Guven-Maiorov, A Hakouz, S Valjevac… - Journal of molecular …, 2020 - Elsevier
Microbes, commensals, and pathogens, control the numerous functions in the host cells.
They can alter host signaling and modulate immune surveillance by interacting with the host …

Computational approaches to macromolecular interactions in the cell

IA Vakser, EJ Deeds - Current opinion in structural biology, 2019 - Elsevier
Highlights•Structural modeling of a cell is an evolving strategic direction.•Experimental
techniques provide data and validation for the modeling.•Key modeling approaches to …

ClusPro LigTBM: Automated template-based small molecule docking

A Alekseenko, S Kotelnikov, M Ignatov, M Egbert… - Journal of molecular …, 2020 - Elsevier
The template-based approach has been essential for achieving high-quality models in the
recent rounds of blind protein-protein docking competition CAPRI (Critical Assessment of …

Integrating ab initio and template-based algorithms for protein–protein complex structure prediction

S Vangaveti, T Vreven, Y Zhang, Z Weng - Bioinformatics, 2020 - academic.oup.com
Motivation Template-based and template-free methods have both been widely used in
predicting the structures of protein–protein complexes. Template-based modeling is effective …