The HADDOCK2. 4 web server for integrative modeling of biomolecular complexes

RV Honorato, ME Trellet, B Jiménez-García… - Nature …, 2024 - nature.com
Interactions between macromolecules, such as proteins and nucleic acids, are essential for
cellular functions. Experimental methods can fail to provide all the information required to …

Efficient synthesis and molecular docking analysis of quinazoline and azole hybrid derivatives as promising agents for anti-cancer and anti-tuberculosis activities

G Kumar, P Kumar, A Soni, V Sharma… - Journal of Molecular …, 2024 - Elsevier
Molecular docking is a computational method based on bioinformatics that simulates the
interaction dynamics of molecules such as ligands and receptors, predicting their binding …

Antiviral fibrils of self-assembled peptides with tunable compositions

J Dodd-o, A Roy, Z Siddiqui, R Jafari, F Coppola… - Nature …, 2024 - nature.com
The lasting threat of viral pandemics necessitates the development of tailorable first-
response antivirals with specific but adaptive architectures for treatment of novel viral …

The LIKE SEX FOUR 1–malate dehydrogenase complex functions as a scaffold to recruit β-amylase to promote starch degradation

J Liu, X Wang, Z Guan, M Wu, X Wang, R Fan… - The Plant …, 2024 - academic.oup.com
In plant leaves, starch is composed of glucan polymers that accumulate in chloroplasts as
the products of photosynthesis during the day; starch is mobilized at night to continuously …

Multimodal Mass Spectrometry Identifies a Conserved Protective Epitope in S. pyogenes Streptolysin O

D Tang, C Gueto-Tettay, E Hjortswang… - Analytical …, 2024 - ACS Publications
An important element of antibody-guided vaccine design is the use of neutralizing or
opsonic monoclonal antibodies to define protective epitopes in their native three …

Structural basis of substrate recognition and allosteric activation of the proapoptotic mitochondrial HtrA2 protease

EE Aspholm, J Lidman, BM Burmann - Nature Communications, 2024 - nature.com
The mitochondrial serine protease HtrA2 is a human homolog of the Escherichia coli Deg-
proteins exhibiting chaperone and proteolytic roles. HtrA2 is involved in both apoptotic …

Disordered regions in proteusin peptides guide post-translational modification by a flavin-dependent RiPP brominase

NA Nguyen, FNU Vidya, NH Yennawar, H Wu… - Nature …, 2024 - nature.com
To biosynthesize ribosomally synthesized and post-translationally modified peptides
(RiPPs), enzymes recognize and bind to the N-terminal leader region of substrate peptides …

Protein G-quadruplex interactions and their effects on phase transitions and protein aggregation

BR Sahoo, V Kocman, N Clark, N Myers… - Nucleic Acids …, 2024 - academic.oup.com
The SERF family of proteins were originally discovered for their ability to accelerate amyloid
formation. Znf706 is an uncharacterized protein whose N-terminus is homologous to SERF …

Bipartite binding interface recruiting HP1 to chromosomal passenger complex at inner centromeres

K Sako, A Furukawa, RS Nozawa, J Kurita… - Journal of Cell …, 2024 - rupress.org
Maintenance of ploidy depends on the mitotic kinase Aurora B, the catalytic subunit of the
chromosomal passenger complex (CPC) whose proficient activity is supported by HP1 …

Quantum Chemistry-Based Protein–Protein Docking without Empirical Parameters

S Kousaka, T Ishikawa - Journal of Chemical Theory and …, 2024 - ACS Publications
This study developed a novel protein–protein docking approach based on quantum
chemistry. To judge the appropriateness of complex structures, we introduced two criterion …