Drug discoveries & therapeutics
Jun 27, 2025
The papain-like protease (PLpro), a cysteine protease found in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), plays a crucial role in viral replication by cleaving the viral polyproteins and interfering with the host's innate immune re...
Bioresource technology
Jun 23, 2025
Cutinase exhibits versatile biocatalytic potential in polymer degradation, textile processing, and industrial biocatalysis, where enhancing the thermal stability under extreme conditions is essential for practical applications. To enhance the thermal...
Physical chemistry chemical physics : PCCP
Jun 18, 2025
Molecular dynamics (MD) simulation is an important tool and has a wide range of applications in many scientific fields, including drug discovery. Herein, focusing on drug discovery, the early compound discovery stage in particular, we discuss some of...
Journal of the American Chemical Society
Jun 17, 2025
The translocation of DNA in polymerase (Pol) enzymes is a critical step for Pol-mediated nucleic acid polymerization, essential for storing and transmitting genetic information in all living organisms. During this process, the newly elongated double-...
Structure (London, England : 1993)
Jun 16, 2025
Biomolecular force fields have continuously evolved to improve their accuracy and broaden their applications in biological and therapeutic discoveries. The rapid adaptation of advanced computational technology, in particular the recent deep learning ...
Mikrochimica acta
Jun 16, 2025
Cancer remains one of the most deadly diseases in the world, requiring constant growth and improvements in therapeutic strategies. Traditional cancer treatments, such as chemotherapy, radiotherapy, and surgery, have limitations like off-target releas...
Chemical Society reviews
Jun 16, 2025
Engineered lipid nanoparticles (LNPs) represent a breakthrough in targeted drug delivery, enabling precise spatiotemporal control essential to treat complex diseases such as cancer and genetic disorders. However, the complexity of the delivery proces...
Proceedings of the National Academy of Sciences of the United States of America
Jun 13, 2025
Fluorinated compounds are used for agrochemical, pharmaceutical, and numerous industrial applications, resulting in global contamination. In many molecules, fluorine is incorporated to enhance the half-life and improve bioavailability. Fluorinated co...
Journal of hazardous materials
Jun 11, 2025
Micro(nano)plastics are ubiquitous and pose a severe threat to the environment and human health. Despite increasing research, most existing studies have focused on the toxicity of micro(nano)plastics as individual pollutants. Furthermore, fragmented ...
Journal of chemical information and modeling
Jun 6, 2025
Accurately modeling chemical reactions in molecular dynamics simulations requires detailed pre- and postreaction templates, often created through labor-intensive manual workflows. This work introduces a Python-based algorithm that automates the gener...