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10.1021/jp507861t http://scihub22266oqcxt.onion/10.1021/jp507861t C4516311!4516311 !25203677     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=25203677 &cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Warning: imagejpeg(C:\Inetpub\vhosts\kidney.de\httpdocs\phplern\25203677 .jpg): Failed to open stream: No such file or directory in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 117       J+Phys+Chem+B 2015 ; 119 (29 ): 8969-83 Nephropedia Template TP {{tp|p=25203677 |t=2015. Theoretical Sum Frequency Generation Spectroscopy of Peptides |pdf=|usr=}}{{25203677 }} gab.com Text Theoretical Sum Frequency Generation Spectroscopy of Peptides JO: J Phys Chem B http://www.kidney.de/pget.php?&tw=1&pmid=25203677 #FOAvip Vibrational sum frequency generation (SFG) has become a very promising technique for the study of proteins at interfaces, and it has been applied to important systems such as anti-microbial peptides, ion channel proteins, and human islet amyloid polypeptide. Moreover, so-called "chiral" SFG techniques, which rely on polarization combinations that generate strong signals primarily for chiral molecules, have proven to be particularly discriminatory of protein secondary structure. In this work, we present a theoretical strategy for calculating protein amide I SFG spectra by combining line-shape theory with molecular dynamics simulations. We then apply this method to three model peptides, demonstrating the existence of a significant chiral SFG signal for peptides with chiral centers, and providing a framework for interpreting the results on the basis of the dependence of the SFG signal on the peptide orientation. We also examine the importance of dynamical and coupling effects. Finally, we suggest a simple method for determining a chromophore's orientation relative to the surface using ratios of experimental heterodyne-detected signals with different polarizations, and test this method using theoretical spectra. Twit Text FOAVip Theoretical Sum Frequency Generation Spectroscopy of Peptides ????J Phys Chem B http://www.kidney.de/pget.php?&tw=1&pmid=25203677 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=25203677 #FOAvip English Wikipedia <ref>{{Cite pmid|25203677 }}</ref> Theoretical Sum Frequency Generation Spectroscopy of Peptides #MMPMID25203677 Carr JK ; Wang L ; Roy S ; Skinner JL J Phys Chem B 2015[Jul]; 119 (29 ): 8969-83 PMID25203677 show ga Vibrational sum frequency generation (SFG) has become a very promising technique for the study of proteins at interfaces, and it has been applied to important systems such as anti-microbial peptides, ion channel proteins, and human islet amyloid polypeptide. Moreover, so-called "chiral" SFG techniques, which rely on polarization combinations that generate strong signals primarily for chiral molecules, have proven to be particularly discriminatory of protein secondary structure. In this work, we present a theoretical strategy for calculating protein amide I SFG spectra by combining line-shape theory with molecular dynamics simulations. We then apply this method to three model peptides, demonstrating the existence of a significant chiral SFG signal for peptides with chiral centers, and providing a framework for interpreting the results on the basis of the dependence of the SFG signal on the peptide orientation. We also examine the importance of dynamical and coupling effects. Finally, we suggest a simple method for determining a chromophore's orientation relative to the surface using ratios of experimental heterodyne-detected signals with different polarizations, and test this method using theoretical spectra. |*Models, Chemical [MESH] |Acetamides/chemistry [MESH] |Carbon/chemistry [MESH] |Gramicidin/chemistry [MESH] |Hydrogen/chemistry [MESH] |Molecular Dynamics Simulation [MESH] |Nitrogen/chemistry [MESH] |Oxygen/chemistry [MESH] |Peptides/*chemistry [MESH] |Protein Structure, Secondary [MESH] |Spectrum Analysis/*methods [MESH]Theoretical Sum Frequency Generation Spectroscopy of Peptides (epmc).pdf DeepDyve Pubget Overpricing