Accurate structure prediction of biomolecular interactions with AlphaFold 3

J Abramson, J Adler, J Dunger, R Evans, T Green… - Nature, 2024 - nature.com
The introduction of AlphaFold 21 has spurred a revolution in modelling the structure of
proteins and their interactions, enabling a huge range of applications in protein modelling …

In silico molecular docking in DNA aptamer development

TN Navien, R Thevendran, HY Hamdani, TH Tang… - Biochimie, 2021 - Elsevier
Aptamers are single-stranded DNA or RNA oligonucleotides generated by SELEX that
exhibit binding affinity and specificity against a wide variety of target molecules. Compared …

A toolkit and benchmark study for FRET-restrained high-precision structural modeling

S Kalinin, T Peulen, S Sindbert, PJ Rothwell, S Berger… - Nature …, 2012 - nature.com
We present a comprehensive toolkit for Förster resonance energy transfer (FRET)-restrained
modeling of biomolecules and their complexes for quantitative applications in structural …

Structural predictions of protein–DNA binding: MELD-DNA

R Esmaeeli, A Bauzá, A Perez - Nucleic Acids Research, 2023 - academic.oup.com
Structural, regulatory and enzymatic proteins interact with DNA to maintain a healthy and
functional genome. Yet, our structural understanding of how proteins interact with DNA is …

Nuclear magnetic resonance analysis of protein–DNA interactions

S Campagne, V Gervais… - Journal of the Royal …, 2011 - royalsocietypublishing.org
Recent methodological and instrumental advances in solution-state nuclear magnetic
resonance have opened up the way to investigating challenging problems in structural …

NLDock: A fast nucleic acid–ligand docking algorithm for modeling RNA/DNA–ligand complexes

Y Feng, K Zhang, Q Wu, SY Huang - Journal of Chemical …, 2021 - ACS Publications
Nucleic acid–ligand interactions play an important role in numerous cellular processes such
as gene function expression and regulation. Therefore, nucleic acids such as RNAs have …

[HTML][HTML] MARTINI-based protein-DNA coarse-grained HADDOCKing

RV Honorato, J Roel-Touris… - Frontiers in molecular …, 2019 - frontiersin.org
Modeling biomolecular assemblies is an important field in computational structural biology.
The inherent complexity of their energy landscape and the computational cost associated …

ITScore-NL: an iterative knowledge-based scoring function for nucleic acid–ligand interactions

Y Feng, SY Huang - Journal of Chemical Information and …, 2020 - ACS Publications
Nucleic acid–ligand complexes underlie numerous cellular processes, such as gene
function expression and regulation, in which their three-dimensional structures are important …

Pre‐and post‐docking sampling of conformational changes using ClustENM and HADDOCK for protein‐protein and protein‐DNA systems

Z Kurkcuoglu, AMJJ Bonvin - Proteins: Structure, Function, and …, 2020 - Wiley Online Library
Incorporating the dynamic nature of biomolecules in the modeling of their complexes is a
challenge, especially when the extent and direction of the conformational changes taking …

[HTML][HTML] pyDockDNA: a new web server for energy-based protein-DNA docking and scoring

LA Rodríguez-Lumbreras, B Jiménez-García… - Frontiers in molecular …, 2022 - frontiersin.org
Proteins and nucleic acids are essential biological macromolecules for cell life. Indeed,
interactions between proteins and DNA regulate many biological processes such as protein …