Macromolecular modeling and design in Rosetta: recent methods and frameworks.

The Rosetta software for macromolecular modeling, docking and design is extensively used in laboratories worldwide. During two decades of development by a community of laboratories at more than 60 institutions, Rosetta has been continuously refactored and extended. Its advantages are its performance and interoperability between broad modeling capabilities.

Early Recognition of Acute Pneumonitis in Amiodarone Treatment.

Pulmonary complications of long-term amiodarone use are well known. However, acute pneumonitis causing respiratory distress with short-term administration of amiodarone although rare is associated with high mortality. Early diagnosis and treatment with glucocorticoids significantly decrease associated mortality and morbidity.

Data-driven supervised learning of a viral protease specificity landscape from deep sequencing and molecular simulations.

Biophysical interactions between proteins and peptides are key determinants of molecular recognition specificity landscapes. However, an understanding of how molecular structure and residue-level energetics at protein-peptide interfaces shape these landscapes remains elusive. We combine information from yeast-based library screening, next-generation sequencing, and structure-based modeling in a supervised machine learning approach to report the comprehensive sequence-energetics-function mapping of the specificity landscape of the hepatitis C virus (HCV) NS3/4A protease, whose function-site-specific cleavages of the viral polyprotein-is a key determinant of viral fitness.

MFPred: Rapid and accurate prediction of protein-peptide recognition multispecificity using self-consistent mean field theory.

Multispecificity-the ability of a single receptor protein molecule to interact with multiple substrates-is a hallmark of molecular recognition at protein-protein and protein-peptide interfaces, including enzyme-substrate complexes. The ability to perform structure-based prediction of multispecificity would aid in the identification of novel enzyme substrates, protein interaction partners, and enable design of novel enzymes targeted towards alternative substrates. The relatively slow speed of current biophysical, structure-based methods limits their use for prediction and, especially, design of multispecificity.

Evaluation of Biological Effects of Hydroalcoholic Extract of Hibiscus Rosa Sinensis Flowers on Alloxan Induced Diabetes in Rats.

The current study sought to investigate antidiabetic, hypolipidimic, antioxidant and histopathological effects of floral extract of Hibiscus rosa sinensis in Alloxan induced Diabetes in rats. Study was conducted on 6 groups with 6 wistar rats in each group for the period of 4 weeks. Group I: served as normal control (NC), rats administered with gum acacia 1 ml daily, group II: consider as diabetic control (DC) treated with alloxon 150 mg/kg body wt.