Browse Articles

In this study, the authors test whether providing a larger dataset of glass transition temperatures (T_g) to train the machine-learning platform Polymer Genome would improve its accuracy. Polymer Genome is a machine learning based data-driven informatics platform for polymer property prediction and T_g is one property needed to design new polymers in silico. They found that training the model with their larger, curated dataset improved the algorithm's T_g, providing valuable improvements to this useful platform.

Molecular dynamics (MD) simulations are a great tool to model and study complex biological systems. In this paper, the authors use MD simulations to construct and simulate a model of the periplasmic space, the peptidoglycan layer and its associated proteins, in an Escherichia coli cell.

Molecules which bind to proteins that aggregate abnormally in neurodegenerative diseases could be promising drugs for these diseases. In this study, Zhang, Wu, Zhang, and Dang simulate the binding behavior of various molecules to screen for candidates which could be promising candidates for drug development.

The authors looked at how pharmacokinetics changed depending on the use of an in vitro or an in vivo model.

The authors looked at whether they could induce the formation of new neurons from astrocytes via the upregulation of a microRNA (miR-124a). They found that upregulation of miR-124a started transdifferentiation of neurons, but was not enough to lead to full conversion of astrocytes to neurons.

Kalirin is a guanine nucleotide exchange factor (GEF) for the GTPase RAC1, linked to schizophrenia and Alzheimer’s Disease. It plays a crucial role in synaptic plasticity by regulating dendritic spine formation and actin cytoskeleton remodeling, which are essential for creating new synapses. Authors developed two novel compounds targeting kalirin, confirming that predictive modeling can indicate biological activity.

The authors looked at biomarkers in glioblastoma patients they hypothesized to be correlated with survival rate. Ultimately they did not find hMSH2 or hMSH6, genes involved in mismatch repair, to be significantly associated with outcomes related to increased survival.

The authors designed a system that runs off of body heat to track body temperature that could help prevent injuries that result from elevated body temperature.

Berberine is a natural quaternary alkaloid that has anti-microbial and anti-cancer effects. This compound can bind to Guanine Quadruplex (G4) DNA secondary complexes to help inhibit cancer cell proliferation. In this study, the authors investigate whether incorporating large aromatic rings helps to stabilize berberine-G4 interactions.

The authors use molecular modeling to test analogs of the stearoyl-coenzyme A desaturase 1 (SCD1) inhibitor MF-438 with implications for future development of Parkinson's disease therapeutics.