Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins
Retinal proteins are excellent systems for understanding essential physiological processes such as signal transduction and ion pumping. Although the conjugated polyene system of the retinal chromophore is best described with quantum mechanics, simulations of the long-timescale dynamics of a retinal...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
29 October 2011
|
| In: |
Theoretical chemistry accounts
Year: 2011, Volume: 130, Issue: 4, Pages: 1169-1183 |
| ISSN: | 1432-2234 |
| DOI: | 10.1007/s00214-011-1054-1 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1007/s00214-011-1054-1
|
| Author Notes: | Ana-Nicoleta Bondar, Michaela Knapp-Mohammady, Sándor Suhai, Stefan Fischer, Jeremy C. Smith |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1797771612 | ||
| 003 | DE-627 | ||
| 005 | 20230428015103.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 220406s2011 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1007/s00214-011-1054-1 |2 doi | |
| 035 | |a (DE-627)1797771612 | ||
| 035 | |a (DE-599)KXP1797771612 | ||
| 035 | |a (OCoLC)1341458511 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Bondar, Ana-Nicoleta |e VerfasserIn |0 (DE-588)1217734678 |0 (DE-627)1733140441 |4 aut | |
| 245 | 1 | 0 | |a Ground-state properties of the retinal molecule |b from quantum mechanical to classical mechanical computations of retinal proteins |c Ana-Nicoleta Bondar, Michaela Knapp-Mohammady, Sándor Suhai, Stefan Fischer, Jeremy C. Smith |
| 264 | 1 | |c 29 October 2011 | |
| 300 | |a 15 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 06.04.2022 | ||
| 520 | |a Retinal proteins are excellent systems for understanding essential physiological processes such as signal transduction and ion pumping. Although the conjugated polyene system of the retinal chromophore is best described with quantum mechanics, simulations of the long-timescale dynamics of a retinal protein in its physiological, flexible, lipid-membrane environment can only be performed at the classical mechanical level. Torsional energy barriers are a critical ingredient of the classical force-field parameters. Here we review briefly current retinal force fields and discuss new quantum mechanical computations to assess how the retinal Schiff base model and the approach used to derive the force-field parameters may influence the torsional potentials. | ||
| 700 | 1 | |a Knapp-Mohammady, Michaela |d 1965- |e VerfasserIn |0 (DE-588)130248843 |0 (DE-627)49583033X |0 (DE-576)172120101 |4 aut | |
| 700 | 1 | |a Suhai, Sándor |e VerfasserIn |0 (DE-588)172410754 |0 (DE-627)697352226 |0 (DE-576)133274195 |4 aut | |
| 700 | 1 | |a Fischer, Stefan |e VerfasserIn |0 (DE-588)1026232961 |0 (DE-627)726307378 |0 (DE-576)371534100 |4 aut | |
| 700 | 1 | |a Smith, Jeremy C. |e VerfasserIn |0 (DE-588)1025139003 |0 (DE-627)721237916 |0 (DE-576)369979486 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Theoretical chemistry accounts |d Berlin : Springer, 1997 |g 130(2011), 4, Seite 1169-1183 |h Online-Ressource |w (DE-627)25490971X |w (DE-600)1463180-5 |w (DE-576)074754157 |x 1432-2234 |7 nnas |a Ground-state properties of the retinal molecule from quantum mechanical to classical mechanical computations of retinal proteins |
| 773 | 1 | 8 | |g volume:130 |g year:2011 |g number:4 |g pages:1169-1183 |g extent:15 |a Ground-state properties of the retinal molecule from quantum mechanical to classical mechanical computations of retinal proteins |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-011-1054-1 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20220406 | ||
| 993 | |a Article | ||
| 994 | |a 2011 | ||
| 998 | |g 1025139003 |a Smith, Jeremy C. |m 1025139003:Smith, Jeremy C. |d 700000 |d 708000 |e 700000PS1025139003 |e 708000PS1025139003 |k 0/700000/ |k 1/700000/708000/ |p 5 |y j | ||
| 998 | |g 1026232961 |a Fischer, Stefan |m 1026232961:Fischer, Stefan |d 700000 |d 708000 |e 700000PF1026232961 |e 708000PF1026232961 |k 0/700000/ |k 1/700000/708000/ |p 4 | ||
| 998 | |g 172410754 |a Suhai, Sándor |m 172410754:Suhai, Sándor |d 50000 |e 50000PS172410754 |k 0/50000/ |p 3 | ||
| 998 | |g 130248843 |a Knapp-Mohammady, Michaela |m 130248843:Knapp-Mohammady, Michaela |d 140000 |e 140000PK130248843 |k 0/140000/ |p 2 | ||
| 998 | |g 1217734678 |a Bondar, Ana-Nicoleta |m 1217734678:Bondar, Ana-Nicoleta |d 140000 |e 140000PB1217734678 |k 0/140000/ |p 1 |x j | ||
| 999 | |a KXP-PPN1797771612 |e 4112544219 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"title":[{"title_sort":"Ground-state properties of the retinal molecule","subtitle":"from quantum mechanical to classical mechanical computations of retinal proteins","title":"Ground-state properties of the retinal molecule"}],"person":[{"given":"Ana-Nicoleta","family":"Bondar","role":"aut","display":"Bondar, Ana-Nicoleta","roleDisplay":"VerfasserIn"},{"display":"Knapp-Mohammady, Michaela","roleDisplay":"VerfasserIn","role":"aut","family":"Knapp-Mohammady","given":"Michaela"},{"roleDisplay":"VerfasserIn","display":"Suhai, Sándor","role":"aut","family":"Suhai","given":"Sándor"},{"display":"Fischer, Stefan","roleDisplay":"VerfasserIn","role":"aut","family":"Fischer","given":"Stefan"},{"role":"aut","roleDisplay":"VerfasserIn","display":"Smith, Jeremy C.","given":"Jeremy C.","family":"Smith"}],"type":{"bibl":"article-journal","media":"Online-Ressource"},"note":["Gesehen am 06.04.2022"],"language":["eng"],"recId":"1797771612","origin":[{"dateIssuedDisp":"29 October 2011","dateIssuedKey":"2011"}],"id":{"eki":["1797771612"],"doi":["10.1007/s00214-011-1054-1"]},"name":{"displayForm":["Ana-Nicoleta Bondar, Michaela Knapp-Mohammady, Sándor Suhai, Stefan Fischer, Jeremy C. Smith"]},"physDesc":[{"extent":"15 S."}],"relHost":[{"physDesc":[{"extent":"Online-Ressource"}],"id":{"issn":["1432-2234"],"eki":["25490971X"],"zdb":["1463180-5"]},"origin":[{"dateIssuedDisp":"1997-","publisher":"Springer","dateIssuedKey":"1997","publisherPlace":"Berlin ; Heidelberg"}],"language":["eng"],"recId":"25490971X","note":["Gesehen am 22.01.2025"],"type":{"bibl":"periodical","media":"Online-Ressource"},"disp":"Ground-state properties of the retinal molecule from quantum mechanical to classical mechanical computations of retinal proteinsTheoretical chemistry accounts","part":{"volume":"130","text":"130(2011), 4, Seite 1169-1183","extent":"15","year":"2011","pages":"1169-1183","issue":"4"},"pubHistory":["Volume 96, issue 1 (April 1997)-"],"title":[{"subtitle":"theory, computation, and modeling","title":"Theoretical chemistry accounts","title_sort":"Theoretical chemistry accounts"}]}]} | ||
| SRT | |a BONDARANANGROUNDSTAT2920 | ||