Matches in SemOpenAlex for { <https://semopenalex.org/work/W2942532320> ?p ?o ?g. }
- W2942532320 endingPage "4526" @default.
- W2942532320 startingPage "4512" @default.
- W2942532320 abstract "Successfully immobilizing functional proteins on inorganic surfaces has long been a challenge to the biophysics and bioengineering communities. This is due, in part, to a lack of understanding of the effect of nonaqueous environments on protein structure from both experimental and computational perspectives. Because most experimental information about protein structure comes from the Protein Data Bank and is collected from an aqueous solvent environment, modern force fields for molecular dynamics (MD) simulations are parameterized against these data. The applicability of such force fields to biomolecules in different environments, including when in contact with surfaces and substrates, must be validated. Here, we present MD folding simulations of a highly charged peptide solvated in water, solvated in a solution of 2:1 t-BuOH/H2O and bound to the surface of a methyl-terminated self-assembled monolayer (SAM), and compare the structures predicted by these simulations to previously reported circular dichroism spectra. We show quantitative agreement between experiments and simulations of solvent- and surface-induced conformational changes of a positively charged peptide in these three environments. We show further that the surface-bound peptide must fold before chemically reacting with the surface. Finally, we demonstrate that a well-ordered SAM is critical to the folding process. These results will guide further simulations of peptides and proteins in diverse and complex environments." @default.
- W2942532320 created "2019-05-09" @default.
- W2942532320 creator A5050572384 @default.
- W2942532320 creator A5082332911 @default.
- W2942532320 date "2019-04-30" @default.
- W2942532320 modified "2023-10-16" @default.
- W2942532320 title "Agreement between Experimental and Simulated Circular Dichroic Spectra of a Positively Charged Peptide in Aqueous Solution and on Self-Assembled Monolayers" @default.
- W2942532320 cites W1031578623 @default.
- W2942532320 cites W1588979652 @default.
- W2942532320 cites W1624860839 @default.
- W2942532320 cites W1966078827 @default.
- W2942532320 cites W1966743338 @default.
- W2942532320 cites W1968297881 @default.
- W2942532320 cites W1976499671 @default.
- W2942532320 cites W1980705414 @default.
- W2942532320 cites W1981021420 @default.
- W2942532320 cites W1985297174 @default.
- W2942532320 cites W1986257126 @default.
- W2942532320 cites W1988778563 @default.
- W2942532320 cites W1993324117 @default.
- W2942532320 cites W1994321237 @default.
- W2942532320 cites W2002459596 @default.
- W2942532320 cites W2005279391 @default.
- W2942532320 cites W2007209785 @default.
- W2942532320 cites W2008708467 @default.
- W2942532320 cites W2013222571 @default.
- W2942532320 cites W2014550271 @default.
- W2942532320 cites W2022950330 @default.
- W2942532320 cites W2024852882 @default.
- W2942532320 cites W2027191063 @default.
- W2942532320 cites W2028046413 @default.
- W2942532320 cites W2029497985 @default.
- W2942532320 cites W2030760447 @default.
- W2942532320 cites W2033960153 @default.
- W2942532320 cites W2035137535 @default.
- W2942532320 cites W2039369142 @default.
- W2942532320 cites W2039638928 @default.
- W2942532320 cites W2047154723 @default.
- W2942532320 cites W2051381895 @default.
- W2942532320 cites W2053052579 @default.
- W2942532320 cites W2054212962 @default.
- W2942532320 cites W2054881399 @default.
- W2942532320 cites W2055729674 @default.
- W2942532320 cites W2057876883 @default.
- W2942532320 cites W2060259421 @default.
- W2942532320 cites W2061643101 @default.
- W2942532320 cites W2067236515 @default.
- W2942532320 cites W2075460992 @default.
- W2942532320 cites W2081562687 @default.
- W2942532320 cites W2086418243 @default.
- W2942532320 cites W2091973828 @default.
- W2942532320 cites W2104571730 @default.
- W2942532320 cites W2118245746 @default.
- W2942532320 cites W2120901082 @default.
- W2942532320 cites W2123768693 @default.
- W2942532320 cites W2126103104 @default.
- W2942532320 cites W2129285395 @default.
- W2942532320 cites W2130479394 @default.
- W2942532320 cites W2131609458 @default.
- W2942532320 cites W2131757000 @default.
- W2942532320 cites W2135860334 @default.
- W2942532320 cites W2147735784 @default.
- W2942532320 cites W2149971479 @default.
- W2942532320 cites W2160544821 @default.
- W2942532320 cites W2160664224 @default.
- W2942532320 cites W2161163255 @default.
- W2942532320 cites W2165779834 @default.
- W2942532320 cites W2165781781 @default.
- W2942532320 cites W2171268876 @default.
- W2942532320 cites W2172945004 @default.
- W2942532320 cites W2173534031 @default.
- W2942532320 cites W2181561360 @default.
- W2942532320 cites W2253321251 @default.
- W2942532320 cites W2284364855 @default.
- W2942532320 cites W2308661534 @default.
- W2942532320 cites W2313338745 @default.
- W2942532320 cites W2314447925 @default.
- W2942532320 cites W2315418614 @default.
- W2942532320 cites W2321069291 @default.
- W2942532320 cites W2326249713 @default.
- W2942532320 cites W2327688365 @default.
- W2942532320 cites W2332848601 @default.
- W2942532320 cites W2333557439 @default.
- W2942532320 cites W2333779976 @default.
- W2942532320 cites W2334261900 @default.
- W2942532320 cites W2342928998 @default.
- W2942532320 cites W2395819771 @default.
- W2942532320 cites W2529012845 @default.
- W2942532320 cites W2555870966 @default.
- W2942532320 cites W2596060510 @default.
- W2942532320 cites W2616122346 @default.
- W2942532320 cites W2735622330 @default.
- W2942532320 cites W2752648229 @default.
- W2942532320 cites W2762374953 @default.
- W2942532320 cites W2768072658 @default.
- W2942532320 cites W2774024196 @default.
- W2942532320 cites W2781593908 @default.
- W2942532320 cites W2789003750 @default.