Large language models (LLMs) have promised a revolution in answering complex questions
using the ChatGPT model. Its application in chemistry is still in its infancy. This viewpoint …

The growing co-consumption of botanical natural products with conventional medications
has intensified the need to understand potential effects on drug safety and efficacy. This …

Molecular dynamics with coarse-grained models is nowadays extensively used to simulate
biomolecular systems at large time and size scales, compared to those accessible to all …

Cholesterol plays a crucial role in biomembranes by regulating various properties, such as
fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the …

Abstract The UNited RESidue (UNRES) force field was tested in the 14th Community Wide
Experiment on the Critical Assessment of Techniques for Protein Structure Prediction …

The development of a small‐molecule probe designed to selectively target neurons would
enhance the exploration of intricate neuronal structures and functions. Among such probes …

Pneumonia is caused by microorganisms that settle in the lungs, which may reach the
pulmonary alveoli and cause respiratory failure. Antibiotic treatments are the most used …

Oxygen on its transport route from lung to tissue mitochondria has to cross several cell
membranes. The permeability value of membranes for O 2 (P O2), although of fundamental …

The octanol-water partition coefficient of 1, 2-dipalmitoyl-sn-glycero-3-phosphatidylcholine
(DPPC) was investigated using atomistic molecular dynamics simulations via …

Cells, the fundamental units of life, orchestrate intricate functions—motility, adaptation,
replication, communication, and self-organization within tissues. Originating from …