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10.1002/jcc.24904 http://scihub22266oqcxt.onion/10.1002/jcc.24904 C5659141!5659141 !28841241     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=28841241 &cmd=llinks): Failed to open stream: HTTP request failed! 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Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective |pdf=|usr=}}{{28841241 }} gab.com Text Unfavorable regions in the ramachandran plot: Is it really steric hindrance The interacting quantum atoms perspective JO: J Comput Chem http://www.kidney.de/pget.php?&tw=1&pmid=28841241 #FOAvip Accurate description of the intrinsic preferences of amino acids is important to consider when developing a biomolecular force field. In this study, we use a modern energy partitioning approach called Interacting Quantum Atoms to inspect the cause of the ? and ? torsional preferences of three dipeptides (Gly, Val, and Ile). Repeating energy trends at each of the molecular, functional group, and atomic levels are observed across both (1) the three amino acids and (2) the ?/? scans in Ramachandran plots. At the molecular level, it is surprisingly electrostatic destabilization that causes the high-energy regions in the Ramachandran plot, not molecular steric hindrance (related to the intra-atomic energy). At the functional group and atomic levels, the importance of key peptide atoms (O(i)(-1) , C(i) , N(i) , N(i)(+1) ) and some sidechain hydrogen atoms (H(?) ) are identified as responsible for the destabilization seen in the energetically disfavored Ramachandran regions. Consistently, the O(i)(-1) atoms are particularly important for the explanation of dipeptide intrinsic behavior, where electrostatic and steric destabilization unusually complement one another. The findings suggest that, at least for these dipeptides, it is the peptide group atoms that dominate the intrinsic behavior, more so than the sidechain atoms. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. Twit Text FOAVip Unfavorable regions in the ramachandran plot: Is it really steric hindrance The interacting quantum atoms perspective ????J Comput Chem http://www.kidney.de/pget.php?&tw=1&pmid=28841241 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=28841241 #FOAvip English Wikipedia <ref>{{Cite pmid|28841241 }}</ref> Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective #MMPMID28841241 Maxwell PI ; Popelier PLA J Comput Chem 2017[Nov]; 38 (29 ): 2459-2474 PMID28841241 show ga Accurate description of the intrinsic preferences of amino acids is important to consider when developing a biomolecular force field. In this study, we use a modern energy partitioning approach called Interacting Quantum Atoms to inspect the cause of the ? and ? torsional preferences of three dipeptides (Gly, Val, and Ile). Repeating energy trends at each of the molecular, functional group, and atomic levels are observed across both (1) the three amino acids and (2) the ?/? scans in Ramachandran plots. At the molecular level, it is surprisingly electrostatic destabilization that causes the high-energy regions in the Ramachandran plot, not molecular steric hindrance (related to the intra-atomic energy). At the functional group and atomic levels, the importance of key peptide atoms (O(i)(-1) , C(i) , N(i) , N(i)(+1) ) and some sidechain hydrogen atoms (H(?) ) are identified as responsible for the destabilization seen in the energetically disfavored Ramachandran regions. Consistently, the O(i)(-1) atoms are particularly important for the explanation of dipeptide intrinsic behavior, where electrostatic and steric destabilization unusually complement one another. The findings suggest that, at least for these dipeptides, it is the peptide group atoms that dominate the intrinsic behavior, more so than the sidechain atoms. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. äUnfavorable regions in the ramachandran plot: Is it really steric hind(epmc).pdf DeepDyve Pubget Overpricing