Assessing the capability of in silico mutation protocols for predicting the finite temperature conformation of amino acids

Mutation protocols are a key tool in computational biophysics for modelling unknown side chain conformations. In particular, these protocols are used to generate the starting structures for molecular dynamics simulations. The accuracy of the initial side chain and backbone placement is crucial to obtain a stable and quickly converging simulation. In this work, we assessed the performance of several mutation protocols in predicting the most probable conformer observed in finite temperature molecular dynamics simulations for a set of protein-peptide crystals differing only by single-point mutations in the peptide sequence. Our results show that several programs which predict well the crystal conformations fail to predict the most probable finite temperature configuration. Methods relying on backbone-dependent rotamer libraries have, in general, a better performance, but even the best protocol fails in predicting approximately 30% of the mutations

A simple and efficient statistical potential for scoring ensembles of protein structures

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Gobernabilidad en Santa Cruz de la Sierra: Pautas para mayor transparencia y democracia local

A partir de los años ochenta se inició una nueva etapa democrática en Bolivia, después de quince años de alternar entre gobiernos dictatoriales y constitucionales. La profundización de la democracia fue prolongada (1978-1982), costosa, lenta y complicada. El desarrollo de las democracias locales, como parte del proceso general, constituyó un paso importante en esta consolidación y estuvo marcada por la aprobación de leyes que promueven la descentralización y la participación popular, tendientes a fortalecer la institucionalidad pública y a mejorar la calidad de vida de los ciudadanos, con una distribución más equitativa de los recursos financieros administrados bajo el régimen de vigilancia y control social. El proceso estuvo matizado por problemas de legitimidad y gobernabilidad. Una vez superados los unos se presentaron otros, generando un debate permanente y cambiante sobre el tema

Autonomous Vehicles Management in Agriculture with Bluetooth Low Energy (BLE) and Passive Radio Frequency Identification (RFID) for Obstacle Avoidance

Obstacle avoidance is a key aspect for any autonomous vehicles, and their usage in agriculture must overcome additional challenges such as handling interactions with agricultural workers and other tractors in order to avoid severe accidents. The simultaneous presence of autonomous vehicles and workers on foot definitely calls for safer designs, vehicle management systems and major developments in personal protective equipment (PPE). To cope with these present and future challenges, the “SMARTGRID” project described in this paper deploys an integrated wireless safety network infrastructure based on the integration of Bluetooth Low Energy (BLE) devices and passive radio frequency identification (RFID) tags designed to identify obstacles, workers, nearby vehicles and check if the right PPE is in use. With the aim of detecting workers at risk by scanning for passive RFID-integrated into PPE in danger areas, transmitting alerts to workers who wear them, tracking of near-misses and activating emergency stops, a deep analysis of the safety requirements of the obstacle detection system is shown in this study. Test programs have also been carried out on an experimental farm with detection ranging from 8 to 12 meters, proving that the system might represent a good solution for collision avoidance between autonomous vehicles and workers on foot