FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4286586317> ?p ?o ?g. }

• W4286586317 abstract "The transition of an α -helix to a β -sheet in proteins is among the most complex conformational changes seen in bio-molecular systems. Currently, it is difficult to study such protein conformational changes in a direct molecular dynamics simulation. This limitation is typically overcome using an indirect approach wherein one computes the free energy landscape associated with the transition. Computation of free energy landscapes, however, requires a suitable set of collective variables that describe the transition. In this work we demonstrate the use of path collective variables [ J. Chem. Phys . 126 , 054103 (2007)] and combine it with the finite temperature string (FTS) method [ J. Phys. Chem. B 109 , 6688-6693 (2005)] to determine the molecular mechanisms involved during the structural transition of the mini G-protein from an α -helix to a β -hairpin. The transition from the α -helix proceeds via unfolding of the terminal residues, giving rise to a β -turn unfolded intermediate to eventually form the β -hairpin. Our proposed algorithm uses umbrella sampling simulations to simulate images along the string and the weighted histogram analysis to compute the free energy along the computed transition path. This work demonstrates that the string method in combination with path collective variables can be exploited to study complex protein conformational changes such as a complete change in the secondary structure." @default.
• W4286586317 created "2022-07-22" @default.
• W4286586317 creator A5033901931 @default.
• W4286586317 creator A5036788642 @default.
• W4286586317 creator A5050077847 @default.
• W4286586317 date "2022-07-22" @default.
• W4286586317 modified "2023-10-02" @default.
• W4286586317 title "Computing the mechanism of <i>α</i>-helix to <i>β</i>-sheet transition in proteins using the finite temperature string method" @default.
• W4286586317 cites W1031578623 @default.
• W4286586317 cites W1497005471 @default.
• W4286586317 cites W1517622624 @default.
• W4286586317 cites W1658649599 @default.
• W4286586317 cites W1966729619 @default.
• W4286586317 cites W1976998887 @default.
• W4286586317 cites W1984903816 @default.
• W4286586317 cites W1988457250 @default.
• W4286586317 cites W1993177346 @default.
• W4286586317 cites W1998299443 @default.
• W4286586317 cites W1998404217 @default.
• W4286586317 cites W2003225059 @default.
• W4286586317 cites W2017150228 @default.
• W4286586317 cites W2020716464 @default.
• W4286586317 cites W2027408247 @default.
• W4286586317 cites W2034078233 @default.
• W4286586317 cites W2040232982 @default.
• W4286586317 cites W2040249893 @default.
• W4286586317 cites W2047510784 @default.
• W4286586317 cites W2049738344 @default.
• W4286586317 cites W2057477511 @default.
• W4286586317 cites W2057806291 @default.
• W4286586317 cites W2067174909 @default.
• W4286586317 cites W2073623394 @default.
• W4286586317 cites W2073996332 @default.
• W4286586317 cites W2079134867 @default.
• W4286586317 cites W2081555206 @default.
• W4286586317 cites W2081693079 @default.
• W4286586317 cites W2091305684 @default.
• W4286586317 cites W2095911937 @default.
• W4286586317 cites W2104414143 @default.
• W4286586317 cites W2106320506 @default.
• W4286586317 cites W2109154308 @default.
• W4286586317 cites W2112154906 @default.
• W4286586317 cites W2128736563 @default.
• W4286586317 cites W2130644200 @default.
• W4286586317 cites W2142506069 @default.
• W4286586317 cites W2143999071 @default.
• W4286586317 cites W2146411229 @default.
• W4286586317 cites W2149655632 @default.
• W4286586317 cites W2162166182 @default.
• W4286586317 cites W2166905169 @default.
• W4286586317 cites W2567355833 @default.
• W4286586317 cites W2598374175 @default.
• W4286586317 cites W2784967119 @default.
• W4286586317 cites W2807470073 @default.
• W4286586317 cites W3104767865 @default.
• W4286586317 cites W3137254911 @default.
• W4286586317 cites W3155661522 @default.
• W4286586317 cites W3158838984 @default.
• W4286586317 cites W4246043393 @default.
• W4286586317 doi "https://doi.org/10.1101/2022.07.21.500930" @default.
• W4286586317 hasPublicationYear "2022" @default.
• W4286586317 type Work @default.
• W4286586317 citedByCount "0" @default.
• W4286586317 crossrefType "posted-content" @default.
• W4286586317 hasAuthorship W4286586317A5033901931 @default.
• W4286586317 hasAuthorship W4286586317A5036788642 @default.
• W4286586317 hasAuthorship W4286586317A5050077847 @default.
• W4286586317 hasBestOaLocation W42865863171 @default.
• W4286586317 hasConcept C11413529 @default.
• W4286586317 hasConcept C119621388 @default.
• W4286586317 hasConcept C121332964 @default.
• W4286586317 hasConcept C121864883 @default.
• W4286586317 hasConcept C147597530 @default.
• W4286586317 hasConcept C157486923 @default.
• W4286586317 hasConcept C185592680 @default.
• W4286586317 hasConcept C18762648 @default.
• W4286586317 hasConcept C18903297 @default.
• W4286586317 hasConcept C199360897 @default.
• W4286586317 hasConcept C2777735758 @default.
• W4286586317 hasConcept C2778530040 @default.
• W4286586317 hasConcept C2779965526 @default.
• W4286586317 hasConcept C33332235 @default.
• W4286586317 hasConcept C41008148 @default.
• W4286586317 hasConcept C45374587 @default.
• W4286586317 hasConcept C59593255 @default.
• W4286586317 hasConcept C8010536 @default.
• W4286586317 hasConcept C86803240 @default.
• W4286586317 hasConcept C97355855 @default.
• W4286586317 hasConceptScore W4286586317C11413529 @default.
• W4286586317 hasConceptScore W4286586317C119621388 @default.
• W4286586317 hasConceptScore W4286586317C121332964 @default.
• W4286586317 hasConceptScore W4286586317C121864883 @default.
• W4286586317 hasConceptScore W4286586317C147597530 @default.
• W4286586317 hasConceptScore W4286586317C157486923 @default.
• W4286586317 hasConceptScore W4286586317C185592680 @default.
• W4286586317 hasConceptScore W4286586317C18762648 @default.
• W4286586317 hasConceptScore W4286586317C18903297 @default.
• W4286586317 hasConceptScore W4286586317C199360897 @default.
• W4286586317 hasConceptScore W4286586317C2777735758 @default.
• W4286586317 hasConceptScore W4286586317C2778530040 @default.

• next