2 resultados para canali ionici potassio,parametri Lennard-Jones,conduttanza ionica
em Aston University Research Archive
Resumo:
Major histocompatibility complex (MHC) II proteins bind peptide fragments derived from pathogen antigens and present them at the cell surface for recognition by T cells. MHC proteins are divided into Class I and Class II. Human MHC Class II alleles are grouped into three loci: HLA-DP, HLA-DQ, and HLA-DR. They are involved in many autoimmune diseases. In contrast to HLA-DR and HLA-DQ proteins, the X-ray structure of the HLA-DP2 protein has been solved quite recently. In this study, we have used structure-based molecular dynamics simulation to derive a tool for rapid and accurate virtual screening for the prediction of HLA-DP2-peptide binding. A combinatorial library of 247 peptides was built using the "single amino acid substitution" approach and docked into the HLA-DP2 binding site. The complexes were simulated for 1 ns and the short range interaction energies (Lennard-Jones and Coulumb) were used as binding scores after normalization. The normalized values were collected into quantitative matrices (QMs) and their predictive abilities were validated on a large external test set. The validation shows that the best performing QM consisted of Lennard-Jones energies normalized over all positions for anchor residues only plus cross terms between anchor-residues.
Resumo:
Jones v Kernott [2011] UKSC 53 (SC) Stack v Dowden [2007] UKHL 17; [2007] 2 A.C. 432 (HL). Casenote explores the implications of the ruling in Jones v Kernott by the Supreme Court and assesses its implications for English Property Law. Building on the commonwealth experience the casenote calls for the intorduction of a statutory scheme so as to allow courts to reallocate property rights to unmarried cohabitants in the event of relationship breakdown.