This article describes a collection of model problems for aiding numerical analysts, code developers and others in the design of computational methods for molecular dynamics (MD) simulation. Common types of calculations and desirable features of algorithms are surveyed, and these are used to guide selection of representative models. By including essential features of certain classes of molecula...

In class, we described the role of activators and repressors (transcription factors) as the molecular agents that tune the level of gene expression, either by inhibiting the ability of RNA polymerase to bind the promoter (repressors) or recruiting the polymerase to the promoter (activator). Your homework last week examined how to turn the cartoon-level models that represent these processes into...

in the present study, the antimicrobial tests of patchouli oil were studied by using molecular docking technology and antimicrobial test in vitro. five biological macromolecule enzymes, required by the bacteria in the process of biosynthesis were selected as target molecules. five antibiotics benzylpenicillin, sulfadiazine, trimethoprim, rifampicin and ciprofloxacin, which are generally acknowle...

BACKGROUND: Canine parvovirus (CPV) infection is one ofthe most common causes of infectious gastroenteritis in dogs andis a highly contagious, often fatal disease. The original virus(CPV type 2) has had some mutations since its emergence andnew variants (CPV-2a, 2b and 2c) have been reported from manycountries all around the world. Early diagnosis and treatment canprofoundly affect the disease ...