Novel pathway and seeded polymerizations of aggregates at the thermodynamic state for an amido-anthraquinone compound

Monomers ungergo supramolecular polymerizations via diversified pathways conferring pathway complexity; deciphering the complexity has been an intriguing and foundamental subject of studies. In this work, a functional anthraquinone molecule with...

Thermodynamics of Soil Microbial Metabolism: Applications and Functions

The thermodynamic characterization of soils would help to study and to understand their strategies for survival, as well as defining their evolutionary state. It is still a challenging goal due to difficulties in calculating the thermodynamic state variables (enthalpy, Gibbs energy, and entropy) of the reactions taking place in, and by, soils. Advances in instrumentation and methodologies are bringing options for those calculations, boosting the interest in this subject. The thermodynamic state variables involve considering the soil microbial functions as key channels controlling the interchange of matter and energy between soil and the environment, through the concept of microbial energy use efficiency. The role of microbial diversity using the energy from the soil organic substrates, and, therefore, the who, where, with whom, and why of managing that energy is still unexplored. It could be achieved by unraveling the nature of the soil organic substrates and by monitoring the energy released by the soil microbial metabolism when decomposing and assimilating those substrates. This review shows the state of the art of these concepts and the future impact of thermodynamics on soil science and on soil ecology.

Instantaneous generation of protein hydration properties from static structures

Complex molecular simulation methods are typically required to calculate the thermodynamic properties of biochemical systems. One example thereof is the thermodynamic profiling of (de)solvation of proteins, which is an essential driving force for protein-ligand and protein-protein binding. The thermodynamic state of water molecules depends on its enthalpic and entropic components; the latter is governed by dynamic properties of the molecule. Here, we developed, to the best of our knowledge, two novel machine learning methods based on deep neural networks that are able to generate the converged thermodynamic state of dynamic water molecules in the heterogeneous protein environment based solely on the information of the static protein structure. The applicability of our machine learning methods to predict the hydration information is demonstrated in two different studies, the qualitative analysis and quantitative prediction of structure-activity relationships, and the prediction of protein-ligand binding modes.

A Thermodynamic Interpretation of the Stimulated Raman Spectroscopic Signature of an Action Potential in a Single Neuron

It has previously been suggested that the plasma membrane condenses and melts reversibly during an action potential in a neuron, analogous to an acoustic wave travelling in the compressive membrane region. If true it has fundamental consequences for our understanding of the regulation of biological functions during an action potential. It has long been known that the electrical dipoles in the neuronal membrane reorient during an action potential, observed through a variety of optical methods. However, this information has been insufficient to confirm if and how the collective thermodynamic state of the neuronal membrane changes during an action potential. Here, we show that hyperspectral stimulated Raman spectroscopy (SRS) can resolve the thermodynamic state of the neuronal membranes in a single neuron during an action potential. These measurements indicate that the system becomes ordered and compressed during the de-polarisation phase and disordered and expanded during hyper polarisation Therefore, the observation is consistent with the acoustic hypothesis and SRS provides a powerful tool to not only further validate the hypothesis in future, but also explore the role of membrane thermodynamics during an action potential.