In this data article we provide topologies and force field parameters files for molecular dynamics simulations of lipids in the OPLS-aa force field using the GROMACS package. This is the first systematic parameterization of lipid molecules in this force field. Topologies are provided for four phosphatidylcholines: saturated DPPC, mono-cis unsaturated POPC and DOPC, and mono-trans unsaturated PE...

Background and Aim Machine learning is an important branch supporting technology of artificial intelligence, we established four machine model for the drug sensitivity Klebsiella pneumoniae to imipenem based on matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS) compared their diagnostic effect. Methods The data MALDI-TOF-MS 174 cases K. isolated from cli...

Abstract Codonopsis Radix (CR) is recorded as the roots of pilosula , C. var. modesta and tangshen . It difficult to evaluate quality CR because existence many original plants. In this paper, a strategy integrating chromatographic analysis chemometrics for control proposed. Systematic chemical composition was achieved through high performance liquid chromatography (HPLC) fingerprinting. Based o...

Abstract The rapid development of molecular dynamics (MD) simulations, as well classical and reactive atomic potentials, has enabled tribologists to gain new insights into lubrication performance at the fundamental level. However, impact adopted potentials on rheological properties tribological hydrocarbons not been researched adequately. This extensive study analyzed effects surface structure,...

ETHNOPHARMACOLOGICAL RELEVANCE Boesenbergia rotunda Linn. (Zingiberaceae) is traditionally used in many Asian countries as medicine for stomach pain and discomfort, viral and bacterial infection, inflammation, and as diuretic agent. AIM OF THE STUDY The study aimed to identify adenosine A1 receptor binding compounds from Boesenbergia rotunda rhizome extract by using comprehensive extraction c...

A set of model compounds covering a range of polarity and flexibility have been simulated using GAFF, CHARMM22, OPLS and MM3 force fields to examine how well classical molecular dynamics simulations can reproduce structural and dynamic aspects of organic molecular crystals. Molecular structure, crystal structure and thermal motion, including molecular reorientations and internal rotations, foun...

Free energy calculation has long been an important goal for molecular dynamics simulation and force field development, but historically it has been challenged by limited performance, accuracy, and creation of topologies for arbitrary small molecules. This has made it difficult to systematically compare different sets of parameters to improve existing force fields, but in the past few years seve...

Colorectal cancer (CRC) is a growing cause of mortality in developing countries, warranting investigation into its earlier detection for optimal disease management. A metabolomics based approach provides potential for noninvasive identification of biomarkers of colorectal carcinogenesis, as well as dissection of molecular pathways of pathophysiological conditions. Here, proton nuclear magnetic ...

BACKGROUND The gastrointestinal (GI) microbiota has a strong impact on the health of cats and these populations can be altered in GI disease. Little research has been done to associate improvement in diarrhea with changes in GI microbiota. OBJECTIVE To evaluate GI microbiota changes associated with diet change and related improvement in diarrhea in cats with chronic naturally occurring diarrh...