%0 Generic %1 Kouza2009 %A Kouza, Maksim %A Hu, Chin-Kun %A Zung, Hoang %A Li, Mai Suan %D 2009 %K PPI %T Protein mechanical unfolding: importance of non-native interactions %U http://arxiv.org/abs/0912.1080 %X Mechanical unfolding of the fourth domain of Distyostelium discoideum filamin (DDFLN4) was studied by all-atom molecular dynamics simulations, using the GROMOS96 force field 43a1 and the simple point charge explicit water solvent. Our study reveals an important role of non-native interactions in the unfolding process. Namely, the existence of a peak centered at the end-to-end extension 22 nm in the force-extension curve, is associated with breaking of non-native hydrogen bonds. Such a peak has been observed in experiments but not in Go models, where non-native interactions are neglected. We predict that an additional peak occurs at 2 nm using not only GROMOS96 force field 43a1 but also Amber 94 and OPLS force fields. This result would stimulate further experimental studies on elastic properties of DDFLN4.

@misc{Kouza2009, abstract = { Mechanical unfolding of the fourth domain of Distyostelium discoideum filamin (DDFLN4) was studied by all-atom molecular dynamics simulations, using the GROMOS96 force field 43a1 and the simple point charge explicit water solvent. Our study reveals an important role of non-native interactions in the unfolding process. Namely, the existence of a peak centered at the end-to-end extension 22 nm in the force-extension curve, is associated with breaking of non-native hydrogen bonds. Such a peak has been observed in experiments but not in Go models, where non-native interactions are neglected. We predict that an additional peak occurs at 2 nm using not only GROMOS96 force field 43a1 but also Amber 94 and OPLS force fields. This result would stimulate further experimental studies on elastic properties of DDFLN4. }, added-at = {2009-12-22T03:12:40.000+0100}, author = {Kouza, Maksim and Hu, Chin-Kun and Zung, Hoang and Li, Mai Suan}, biburl = {https://www.bibsonomy.org/bibtex/25793eaa492960995ee385bacf23e9b5c/penkib}, description = {[0912.1080] Protein mechanical unfolding: importance of non-native interactions}, interhash = {160bf2da974de310fc814187a1a0d89e}, intrahash = {5793eaa492960995ee385bacf23e9b5c}, keywords = {PPI}, note = {cite arxiv:0912.1080 Comment: 27 pages, 15 figures}, timestamp = {2009-12-22T03:12:41.000+0100}, title = {Protein mechanical unfolding: importance of non-native interactions}, url = {http://arxiv.org/abs/0912.1080}, year = 2009 }