Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations.

Rotational Profiler provides an analytical algorithm to compute sets of classical torsional dihedral parameters by fitting an empirical energy profile to a reference one that can be obtained experimentally or by quantum-mechanical methods. The resulting profiles are compatible with the functional forms in the most widely used biomolecular force fields (e.g., GROMOS, AMBER, OPLS, and CHARMM). The linear least-squares regression method is used to generate sets of parameters that best satisfy the fitting. Rotational Profiler is free to use, analytical, and force field/package independent. The formalism is herein described, and its usage, in an interactive and automated manner, is made available as a Web server at http://rotprof.lncc.br.

Preparation of aqueous nanodispersions with annatto (Bixa orellana L.) extract using an organic solvent-free and low energy method.

The seeds of Bixa orellana L. is widely used in food industry as a natural colorant. A major technological challenge for its utilization on aqueous food products is the low water solubility. Therefore, the present study aimed to obtain aqueous nanodispersions using this natural raw material by using a simple organic solvent-free and low energy method. Bixin and geranylgeraniol were found on the extract. The nanodispersions were prepared by addition of water on a mixture of extract and surfactant (s). The effect of the surfactants and dilution on the nanodispersions were also evaluated. Best results were achieved using polysorbate 80/sorbitan monooleate (HLB 13) (diluted in water, 1:10). The results shows the potential of this ecofriendly approach, in contrast to common methods that make use of potentially toxic organic solvents and high input of energy, which elevate the costs for further industrialization.

AToMS: A Ubiquitous Teleconsultation System for Supporting AMI Patients with Prehospital Thrombolysis.

The latest population-based studies in the medical literature worldwide indicate that acute myocardial infarction (AMI) patients still experience prolonged delay to be rescued, which often results in morbidity and mortality. This paper reports from a technological standpoint a teleconsultation and monitoring system named AToMS. This system addresses the problem of prehospital delivery of thrombolysis to AMI patients by enabling the remote interaction of the paramedics and a cardiologist available at a Coronary Care Unit (CCU). Such interaction allows the diagnosis of the patient eligibility to the immediate application of thrombolysis, which is meant to reduce the delay between the onset of symptoms and the eventual application of proper treatment. Such delay reduction is meant to increase the AMI patient's chances of survival and decrease the risks of postinfarction sequels. The teleconsultation is held with the support of wireless and mobile technologies, which also allows the cardiologist to monitor the patient while he/she is being taken to the nearest CCU. All exchanged messages among paramedics and cardiologists are recorded to render an auditable system. AToMS has been deployed in a first stage in the city of Rio de Janeiro, where the medical team involved in the project has conducted commissioned tests.