Intense community dynamics in the pre-Roman frontier site of Fermo (ninth-fifth century BCE, Marche, central Italy) inferred from isotopic data.

The Early Iron Age in Italy (end of the tenth to the eighth century BCE) was characterized by profound changes which influenced the subsequent political and cultural scenario in the peninsula. At the end of this period people from the eastern Mediterranean (e.g.

Dissecting the Activation of Human Immune Response Induced by GMMA.

Generalized Modules for Membrane Antigens (GMMA) are outer membrane exosomes purified from Gram-negative bacteria genetically mutated to increase blebbing and reduce risk of reactogenicity. This is commonly achieved through modification of the lipid A portion of lipopolysaccharide. GMMA faithfully resemble the bacterial outer membrane surface, and therefore represent a powerful and flexible platform for vaccine development.

Who was buried with Nestor's Cup? Macroscopic and microscopic analyses of the cremated remains from Tomb 168 (second half of the 8th century BCE, Pithekoussai, Ischia Island, Italy).

Cremation 168 from the second half of the 8th century BCE (Pithekoussai's necropolis, Ischia Island, Italy), better known as the Tomb of Nestor's Cup, is widely considered as one of the most intriguing discoveries in the Mediterranean Pre-Classic archaeology. A drinking cup, from which the Tomb's name derives, bears one of the earliest surviving examples of written Greek, representing the oldest Homeric poetry ever recovered. According to previous osteological analyses, the Cup is associated with the cremated remains of a juvenile, aged approximately 10-14 years at death.

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.

Machine learning classifiers trained on class imbalanced data are prone to overpredict the majority class. This leads to a larger misclassification rate for the minority class, which in many real-world applications is the class of interest. For binary data, the classification threshold is set by default to 0.

Influence of Lipidation on the Folding and Stability of Collagen Triple Helices-An Experimental and Theoretical Study.

The folding of triple-helical collagen, the most abundant protein in nature, relies on the nucleation and propagation along the strands. Hydrophobic moieties are crucial for the folding and stability of numerous proteins. Instead, nature uses for collagen a trimerization domain and - prolyl isomerases to facilitate and accelerate triple helix formation.

Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates.

The efflux transporter P-glycoprotein (P-gp) is responsible for the extrusion of a wide variety of molecules, including drug molecules, from the cell. Therefore, P-gp-mediated efflux transport limits the bioavailability of drugs. To identify potential P-gp substrates early in the drug discovery process, models have been developed based on structural and physicochemical descriptors.

Machine Learning with and for Molecular Dynamics Simulations.

From simple clustering techniques to more sophisticated neural networks, the use of machine learning has become a valuable tool in many fields of chemistry in the past decades. Here, we describe two different ways in which we explore the combination of machine learning (ML) and molecular dynamics (MD) simulations. One topic focuses on how the information in MD simulations can be encoded such that it can be used as input to train ML models for the quantitative understanding of molecular systems.

Precise estimation of transfer free energies for ionic species between similar media.

Transfer properties and partition coefficients for individual ions are relevant in a variety of scientific and engineering contexts, such as predicting the effects of different electrolytes on biomacromolecules in a preferential interaction sense or predicting the distribution of heavy metal ions in soils, rivers, etc. Computer simulations allow free energies of transfer to be estimated by considering single ions explicitly. When the two media under consideration are similar to each other regarding ion solvation, the resultant free energies are small in absolute magnitude.