SWISS-MODEL: homology modelling of protein structures and complexes

A Waterhouse, M Bertoni, S Bienert… - Nucleic acids …, 2018 - academic.oup.com
Homology modelling has matured into an important technique in structural biology,
significantly contributing to narrowing the gap between known protein sequences and …

[HTML][HTML] LZerD Protein-Protein Docking Webserver Enhanced With de novo Structure Prediction

C Christoffer, V Bharadwaj, R Luu… - Frontiers in molecular …, 2021 - frontiersin.org
Protein-protein docking is a useful tool for modeling the structures of protein complexes that
have yet to be experimentally determined. Understanding the structures of protein …

[PDF][PDF] Performance and its limits in rigid body protein-protein docking

IT Desta, KA Porter, B Xia, D Kozakov, S Vajda - Structure, 2020 - cell.com
The development of fast Fourier transform (FFT) algorithms enabled the sampling of billions
of complex conformations and thus revolutionized protein-protein docking. FFT-based …

[HTML][HTML] Protein docking model evaluation by graph neural networks

X Wang, ST Flannery, D Kihara - Frontiers in Molecular Biosciences, 2021 - frontiersin.org
Physical interactions of proteins play key functional roles in many important cellular
processes. To understand molecular mechanisms of such functions, it is crucial to determine …

Computational structure modeling for diverse categories of macromolecular interactions

T Aderinwale, CW Christoffer, D Sarkar… - Current opinion in …, 2020 - Elsevier
Computational protein–protein docking is one of the most intensively studied topics in
structural bioinformatics. The field has made substantial progress through over three …

Protein docking model evaluation by 3D deep convolutional neural networks

X Wang, G Terashi, CW Christoffer, M Zhu… - …, 2020 - academic.oup.com
Motivation Many important cellular processes involve physical interactions of proteins.
Therefore, determining protein quaternary structures provide critical insights for …

[HTML][HTML] RL-MLZerD: Multimeric protein docking using reinforcement learning

T Aderinwale, C Christoffer, D Kihara - Frontiers in Molecular …, 2022 - frontiersin.org
Numerous biological processes in a cell are carried out by protein complexes. To
understand the molecular mechanisms of such processes, it is crucial to know the …

Domain-based protein docking with extremely large conformational changes

C Christoffer, D Kihara - Journal of molecular biology, 2022 - Elsevier
Proteins are key components in many processes in living cells, and physical interactions
with other proteins and nucleic acids often form key parts of their functions. In many cases …

AngularQA: protein model quality assessment with LSTM networks

M Conover, M Staples, D Si, M Sun… - Computational and …, 2019 - degruyter.com
Quality Assessment (QA) plays an important role in protein structure prediction. Traditional
multimodel QA method usually suffer from searching databases or comparing with other …

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 …