Bravi, B, Ravasio R, Brito C, Wyart M.
2020.
Direct coupling analysis of epistasis in allosteric materials, 2020/03/02. PLOS Computational Biology. 16:e1007630-.: Public Library of Science
AbstractAuthor summary Allostery in proteins is the property of highly specific responses to ligand binding at a distant site. To inform protocols of de novo drug design, it is fundamental to understand the impact of mutations on allosteric regulation and whether it can be predicted from evolutionary correlations. In this work we consider allosteric architectures artificially evolved to optimize the cooperativity of binding at allosteric and active site. We first characterize the emergent pattern of epistasis as well as the underlying mechanical phenomena, finding the four types of epistasis (Synergistic, Sign, Antagonistic, Saturation), which can be both short or long-range. The numerical evolution of these allosteric architectures allows us to benchmark Direct Coupling Analysis, a method which relies on co-evolution in sequence data to infer direct evolutionary couplings, in connection to allostery. We show that Direct Coupling Analysis predicts quantitatively point mutation costs but underestimates strong long-range epistasis. We provide an argument, based on a simplified model, illustrating the reasons for this discrepancy. Our analysis suggests neural networks as more promising tool to measure epistasis.
Marcondes, DF, Valk M.
2020.
Dynamic Var Model-Based Control Charts for Batch Process Monitoring. European Journal of Operational Research (EJOR). 285(1):296-305.
AbstractIn the field of Statistical Process Control (SPC) there are several different approaches to deal with monitoring of batch processes. Such processes present a three-way data structure (batches × variables × time-instants), so that for each batch a multivariate time series is available. Traditional approaches do not take into account the time series nature of the data. They deal with this kind of data by applying multivariate techniques in a reduced two-way data structure, in order to capture variables dynamics in some way. Recent developments in SPC have proposed the use of the Vector Autoregressive (VAR) time series model considering the original three-way structure. However, they are restricted to control approaches focused on VAR residuals. This paper proposes a new approach to deal with batch processes using the VAR model, but focusing on coefficients instead of residuals. Through a simulated batch process, we illustrate the better performance of our approach over the residual-based control charts in both offline and online context.