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oai:www.ideals.illinois.edu:2142/87891 2023-07-11 col_2142_5131 col_2142_14789 com_2142_5130 com_2142_14788 com_2142_8903

Moore, Jeffrey S. Smaldone, Ronald A. 2015-09-28T21:57:27Z 2015-09-28T21:57:27Z 10000-01-01 2008 2008 In an attempt to further understand the nature of the host-guest interaction between mPE foldamers and the methylsulfonate esters used to study reactive sieving, a set of parameters for both the mPE foldamer and the methylsulfonate guests were developed for CHARMM-based molecular dynamics simulations. A total of 14 simulations were performed (500 ps each) and the dihedral angles of the guest alkyl chains were monitored. It was found that many of the dihedral angles could adopt and maintain a gauche conformation during the course of the simulation. Furthermore, a correlation between a number of gauche configurations in the alkyl chain and the relative rate of methylation was observed. Although the sample size and simulation time were too small to make any strong conclusions, these parameters provide a starting point for more sophisticated and lengthy simulations. Made available in DSpace on 2015-09-28T21:57:27Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 3337926.pdf: 4410097 bytes, checksum: 7e35d61c955e818ea5635bba554b5278 (MD5) Previous issue date: 2008 Embargo set by: Seth Robbins for item 89172 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs U of I Only 114 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2008. http://hdl.handle.net/2142/87891 (MiAaPQ)AAI3337926 eng Chemistry, Organic Reactive Sieving With M-Phenylene Ethynylene Foldamers: Effects of Structural Modification on Reactivity text University of Illinois at Urbana-Champaign Dissertation Ph.D.