SDG-11 and smart cities: Contradictions and overlaps between social and environmental justice research agendas.

There is an increased role Information and Communications Technology (ICT) plays in the achievement of Sustainable Development Goals (SDGs). This paper focuses specifically on SDG-11 "Make cities and human settlements inclusive, safe, resilient and sustainable" and how cities are increasingly incorporating ICT toward this goal. The public discourse on Smart Cities suggests economic, social and environmental benefits are possible through the use of Information and Communication Technology (ICT).

Early detection of thermoacoustic instabilities in a cryogenic rocket thrust chamber using combustion noise features and machine learning.

We present a data-driven method for the early detection of thermoacoustic instabilities. Recurrence quantification analysis is used to calculate characteristic combustion features from short-length time series of dynamic pressure sensor data. Features like recurrence rate are used to train support vector machines to detect the onset of instability a few hundred milliseconds in advance.

Automated Markov state models for molecular dynamics simulations of aggregation and self-assembly.

Markov state models have become popular in the computational biochemistry and biophysics communities as a technique for identifying stationary and kinetic information of protein dynamics from molecular dynamics simulation data. In this paper, we extend the applicability of automated Markov state modeling to simulation data of molecular self-assembly and aggregation by constructing collective coordinates from molecular descriptors that are invariant to permutations of molecular indexing. Understanding molecular self-assembly is of critical importance if we want to deepen our understanding of neurodegenerative diseases where the aggregation of misfolded or disordered proteins is thought to be the main culprit.

Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case.

Conformational changes are crucial for the catalytic action of many enzymes. A prototypical and well-studied example is loop opening and closure in triosephosphate isomerase (TIM), which is thought to determine the rate of catalytic turnover in many circumstances. Specifically, TIM loop 6 "grips" the phosphodianion of the substrate and, together with a change in loop 7, sets up the TIM active site for efficient catalysis.

Markov models for the elucidation of allosteric regulation.

Allosteric regulation refers to the process where the effect of binding of a ligand at one site of a protein is transmitted to another, often distant, functional site. In recent years, it has been demonstrated that allosteric mechanisms can be understood by the conformational ensembles of a protein. Molecular dynamics (MD) simulations are often used for the study of protein allostery as they provide an atomistic view of the dynamics of a protein.