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| http://purl.uniprot.org/citations/26977543 | http://www.w3.org/2000/01/rdf-schema#comment | "Understanding the energetics of peripheral protein-membrane interactions is important to many areas of biophysical chemistry and cell biology. Estimating free-energy landscapes by molecular dynamics (MD) simulation is challenging for such systems, especially when membrane recognition involves complex lipids, e.g., phosphatidylinositol phosphates (PIPs). We combined coarse-grained MD simulations with umbrella sampling to quantify the binding of the well-explored GRP1 pleckstrin homology (PH) domain to model membranes containing PIP molecules. The experimentally observed preference of GRP1-PH for PIP3 over PIP2 was reproduced. Mutation of a key residue (K273A) within the canonical PIP-binding site significantly reduced the free energy of PIP binding. The presence of a noncanonical PIP-interaction site, observed experimentally in other PH domains but not previously in GRP1-PH, was also revealed. These studies demonstrate how combining coarse-grained simulations and umbrella sampling can unmask the molecular basis of the energetics of interactions between peripheral membrane proteins and complex cellular membranes."xsd:string |
| http://purl.uniprot.org/citations/26977543 | http://purl.org/dc/terms/identifier | "doi:10.1021/acs.jpclett.6b00153"xsd:string |
| http://purl.uniprot.org/citations/26977543 | http://purl.uniprot.org/core/author | "Sansom M.S."xsd:string |
| http://purl.uniprot.org/citations/26977543 | http://purl.uniprot.org/core/author | "Naughton F.B."xsd:string |
| http://purl.uniprot.org/citations/26977543 | http://purl.uniprot.org/core/author | "Kalli A.C."xsd:string |
| http://purl.uniprot.org/citations/26977543 | http://purl.uniprot.org/core/date | "2016"xsd:gYear |
| http://purl.uniprot.org/citations/26977543 | http://purl.uniprot.org/core/name | "J Phys Chem Lett"xsd:string |
| http://purl.uniprot.org/citations/26977543 | http://purl.uniprot.org/core/pages | "1219-1224"xsd:string |
| http://purl.uniprot.org/citations/26977543 | http://purl.uniprot.org/core/title | "Association of Peripheral Membrane Proteins with Membranes: Free Energy of Binding of GRP1 PH Domain with Phosphatidylinositol Phosphate-Containing Model Bilayers."xsd:string |
| http://purl.uniprot.org/citations/26977543 | http://purl.uniprot.org/core/volume | "7"xsd:string |
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