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10.1002/jcc.23680 http://scihub22266oqcxt.onion/10.1002/jcc.23680 C4122613!4122613!25043499     free     free     free 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       J+Comput+Chem 2014 ; 35 (24): 1748-56 Nephropedia Template TP {{tp|p=25043499|t=2014. Including Ligand Induced Protein Flexibility into Protein Tunnel Prediction |pdf=|usr=}}{{25043499}} gab.com Text Including Ligand Induced Protein Flexibility into Protein Tunnel Prediction JO: J Comput Chem http://www.kidney.de/pget.php?&tw=1&pmid=25043499 #FOAvip In proteins with buried active sites, understanding how ligands migrate through the tunnels that connect the exterior of the protein to the active site can shed light on substrate specificity and enzyme function. A growing body of evidence highlights the importance of protein flexibility in the binding site upon ligand binding; however, the influence of protein flexibility throughout the body of the protein during ligand entry and egress is much less characterized. We have developed a novel tunnel prediction and evaluation method named IterTunnel, which includes the influence of ligand-induced protein flexibility, guarantees ligand egress, and provides detailed free energy information as the ligand proceeds along the egress route. IterTunnel combines geometric tunnel prediction with steered MD in an iterative process to identify tunnels that open as a result of ligand migration and calculates the potential of mean force (PMF) of ligand egress through a given tunnel. Applying this new method to cytochrome P450 2B6 (CYP2B6), we demonstrate the influence of protein flexibility on the shape and accessibility of tunnels. More importantly, we demonstrate that the ligand itself, while traversing through a tunnel, can reshape tunnels due to its interaction with the protein. This process results in the exposure of new tunnels and the closure of pre-existing tunnels as the ligand migrates from the active site. Twit Text FOAVip Including Ligand Induced Protein Flexibility into Protein Tunnel Prediction ????J Comput Chem http://www.kidney.de/pget.php?&tw=1&pmid=25043499 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=25043499 #FOAvip English Wikipedia <ref>{{Cite pmid|25043499}}</ref> Including Ligand Induced Protein Flexibility into Protein Tunnel Prediction #MMPMID25043499 Kingsley LJ; Lill MA J Comput Chem 2014[Sep]; 35 (24): 1748-56 PMID25043499show ga In proteins with buried active sites, understanding how ligands migrate through the tunnels that connect the exterior of the protein to the active site can shed light on substrate specificity and enzyme function. A growing body of evidence highlights the importance of protein flexibility in the binding site upon ligand binding; however, the influence of protein flexibility throughout the body of the protein during ligand entry and egress is much less characterized. We have developed a novel tunnel prediction and evaluation method named IterTunnel, which includes the influence of ligand-induced protein flexibility, guarantees ligand egress, and provides detailed free energy information as the ligand proceeds along the egress route. IterTunnel combines geometric tunnel prediction with steered MD in an iterative process to identify tunnels that open as a result of ligand migration and calculates the potential of mean force (PMF) of ligand egress through a given tunnel. Applying this new method to cytochrome P450 2B6 (CYP2B6), we demonstrate the influence of protein flexibility on the shape and accessibility of tunnels. More importantly, we demonstrate that the ligand itself, while traversing through a tunnel, can reshape tunnels due to its interaction with the protein. This process results in the exposure of new tunnels and the closure of pre-existing tunnels as the ligand migrates from the active site. äIncluding Ligand Induced Protein Flexibility into Protein Tunnel Predi(epmc).pdf DeepDyve Pubget Overpricing