Matches in SemOpenAlex for { <https://semopenalex.org/work/W2005472029> ?p ?o ?g. }
- W2005472029 endingPage "3322" @default.
- W2005472029 startingPage "3311" @default.
- W2005472029 abstract "Fully quantum mechanical calculations exploiting periodic boundary conditions (PBC) have been applied to the study of four different regular structures (α- and 310-helix, fully extended and repeated γ-turns) of the infinite polypeptides of glycine, alanine, and α-aminoisobutyric acid (Aib) in vacuo. α-Helix is predicted to be the most stable conformer for polyalanine and polyglycine, being stabilized over the 310-helix mainly by more favorable dipole−dipole interactions. Contrary to previous suggestions, steric effects and hydrogen-bond strengths are comparable for both helix structures. 310-Helix is preferred for poly-Aib, since in this case α-helix is strongly distorted due to unfavorable intrachain repulsions. Extended structures and repeated γ-turns are much less stable than helix structures for all of the polypeptides examined, mainly due to the absence of favorable long-range interactions. The optimized geometries are in good agreement with the available experimental data and reveal a remarkable dependence on the nature of the residue forming the polypeptides; at the same time the electronic and structural parameters of each residue strongly depend on the secondary structure of the polypeptides." @default.
- W2005472029 created "2016-06-24" @default.
- W2005472029 creator A5008062001 @default.
- W2005472029 creator A5016283866 @default.
- W2005472029 creator A5083221636 @default.
- W2005472029 creator A5085877068 @default.
- W2005472029 date "2001-03-16" @default.
- W2005472029 modified "2023-10-16" @default.
- W2005472029 title "Structure and Conformational Behavior of Biopolymers by Density Functional Calculations Employing Periodic Boundary Conditions. I. The Case of Polyglycine, Polyalanine, and Poly-α-aminoisobutyric Acid in Vacuo" @default.
- W2005472029 cites W1496559175 @default.
- W2005472029 cites W1505391157 @default.
- W2005472029 cites W1522866871 @default.
- W2005472029 cites W1546896179 @default.
- W2005472029 cites W1591195759 @default.
- W2005472029 cites W1591524996 @default.
- W2005472029 cites W1674235549 @default.
- W2005472029 cites W1678283048 @default.
- W2005472029 cites W1966239340 @default.
- W2005472029 cites W1967194316 @default.
- W2005472029 cites W1968673134 @default.
- W2005472029 cites W1969915413 @default.
- W2005472029 cites W1970587774 @default.
- W2005472029 cites W1972698196 @default.
- W2005472029 cites W1972858720 @default.
- W2005472029 cites W1973060931 @default.
- W2005472029 cites W1975043997 @default.
- W2005472029 cites W1975679847 @default.
- W2005472029 cites W1978325676 @default.
- W2005472029 cites W1978956366 @default.
- W2005472029 cites W1979832103 @default.
- W2005472029 cites W1981368803 @default.
- W2005472029 cites W1981678125 @default.
- W2005472029 cites W1983531716 @default.
- W2005472029 cites W1983635513 @default.
- W2005472029 cites W1984379350 @default.
- W2005472029 cites W1985284318 @default.
- W2005472029 cites W1985386636 @default.
- W2005472029 cites W1987702006 @default.
- W2005472029 cites W1988507707 @default.
- W2005472029 cites W1990198969 @default.
- W2005472029 cites W1991189249 @default.
- W2005472029 cites W1991673513 @default.
- W2005472029 cites W1994976965 @default.
- W2005472029 cites W1995053243 @default.
- W2005472029 cites W1995938191 @default.
- W2005472029 cites W1997069108 @default.
- W2005472029 cites W1999257305 @default.
- W2005472029 cites W2000388754 @default.
- W2005472029 cites W2000882441 @default.
- W2005472029 cites W2001388659 @default.
- W2005472029 cites W2002560825 @default.
- W2005472029 cites W2003238455 @default.
- W2005472029 cites W2003249757 @default.
- W2005472029 cites W2003434089 @default.
- W2005472029 cites W2003697928 @default.
- W2005472029 cites W2007415752 @default.
- W2005472029 cites W2008708467 @default.
- W2005472029 cites W2010826147 @default.
- W2005472029 cites W2012379384 @default.
- W2005472029 cites W2014966239 @default.
- W2005472029 cites W2020247593 @default.
- W2005472029 cites W2021502908 @default.
- W2005472029 cites W2022065627 @default.
- W2005472029 cites W2022469662 @default.
- W2005472029 cites W2024026611 @default.
- W2005472029 cites W2025277198 @default.
- W2005472029 cites W2026600362 @default.
- W2005472029 cites W2026814821 @default.
- W2005472029 cites W2026863841 @default.
- W2005472029 cites W2026946969 @default.
- W2005472029 cites W2028619013 @default.
- W2005472029 cites W2028767728 @default.
- W2005472029 cites W2029550068 @default.
- W2005472029 cites W2031168208 @default.
- W2005472029 cites W2034031073 @default.
- W2005472029 cites W2034124201 @default.
- W2005472029 cites W2034788665 @default.
- W2005472029 cites W2038178130 @default.
- W2005472029 cites W2038890153 @default.
- W2005472029 cites W2040756185 @default.
- W2005472029 cites W2045761390 @default.
- W2005472029 cites W2046991281 @default.
- W2005472029 cites W2047590512 @default.
- W2005472029 cites W2048289988 @default.
- W2005472029 cites W2048587833 @default.
- W2005472029 cites W2050426717 @default.
- W2005472029 cites W2051505966 @default.
- W2005472029 cites W2055282345 @default.
- W2005472029 cites W2058151211 @default.
- W2005472029 cites W2059001690 @default.
- W2005472029 cites W2060510055 @default.
- W2005472029 cites W2062931829 @default.
- W2005472029 cites W2063001756 @default.
- W2005472029 cites W2068500532 @default.
- W2005472029 cites W2072330612 @default.
- W2005472029 cites W2072840091 @default.
- W2005472029 cites W2075045264 @default.
- W2005472029 cites W2075635521 @default.