Discovering Influenza Virus Neuraminidase Inhibitors via Computational and Experimental Studies.

Influenza A and B viruses spread out worldwide, causing several global concerns. Discovering neuraminidase inhibitors to prevent influenza A and B viruses is thus of great interest. In this work, a machine learning model was trained and tested to evaluate the ligand-binding affinity to neuraminidase.

Dimerization of the Aβ under the Influence of the Gold Nanoparticle: A REMD Study.

Advances in Alzheimer's disease (AD) are related to the oligomerization of Amyloid β (Aβ) peptides. Therefore, alteration of the process can prevent AD. We investigated the Aβ dimerization under the effects of gold nanoparticles using temperature replica-exchange molecular dynamics (REMD) simulations.

Searching for potential acetylcholinesterase inhibitors: a combined approach of multi-step similarity search, machine learning and molecular dynamics simulations.

Targeting acetylcholinesterase is one of the most important strategies for developing therapeutics against Alzheimer's disease. In this work, we have employed a new approach that combines machine learning models, a multi-step similarity search of the PubChem library and molecular dynamics simulations to investigate potential inhibitors for acetylcholinesterase. Our search strategy has been shown to significantly enrich the set of compounds with strong predicted binding affinity to acetylcholinesterase.

Characterization of the Complete Mitochondrial Genome of the Central Highland Grey-Shanked Douc Langur (), a Critically Endangered Species Endemic to Vietnam (Mammalia: Primates).

The grey-shanked douc langur () is a recently described, critically endangered primate, endemic to Vietnam. In this study, we describe the Central Highland species' complete mitochondrial genome (mitogenome-mtDNA). It is a circular molecule with a length of 16,541 base pairs (bp).