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http://dx.doi.org/10.1111/j.1067-1927.2005.130401.x | DOI Listing |
Diabetologia
December 2024
Research Unit of Molecular Epidemiology, Institute of Epidemiology, German Research Center for Environmental Health, Helmholtz Zentrum München, Neuherberg, Germany.
Faraday Discuss
September 2024
School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK.
Computational crystal structure prediction (CSP) is an increasingly powerful technique in materials discovery, due to its ability to reveal trends and permit insight across the possibility space of crystal structures of a candidate molecule, beyond simply the observed structure(s). In this work, we demonstrate the reliability and scalability of CSP methods for small, rigid organic molecules by performing in-depth CSP investigations for over 1000 such compounds, the largest survey of its kind to-date. We show that this highly-efficient force-field-based CSP approach is superbly predictive, locating 99.
View Article and Find Full Text PDFJ Vasc Bras
August 2024
Manipal Academy of Higher Education, Kasturba Medical Collage, Manipal, Karnataka, India.
Variations in the drainage (termination) and course of the lower limb veins are not uncommon. When dissecting the left lower limb of the adult male cadaver in the vascular case described herein, a unique kind of unilateral short saphenous vein (SSV) termination was observed. It was found that the SSV had normal origin and course in the dorsum of the foot and the back of the leg, respectively.
View Article and Find Full Text PDFProtein Sci
September 2024
Center of New Technologies, University of Warsaw, Warsaw, Poland.
We study and characterize the topology of connectivity circuits observed in natively folded protein structures whose coordinates are deposited in the Protein Data Bank (PDB). Polypeptide chains of some proteins naturally fold into unique knotted configurations. Another kind of nontrivial topology of polypeptide chains is observed when, in addition to covalent bonds connecting consecutive amino acids in polypeptide chains, one also considers disulfide and ionic bonds between non-consecutive amino acids.
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