WFRF:(Duarte Fernanda)
Sökning: WFRF:(Duarte Fernanda) > Modeling catalytic ...
- Duarte, FernandaUppsala universitet,Beräknings- och systembiologi (författare)
Modeling catalytic promiscuity in the alkaline phosphatase superfamily
- Artikel/kapitelEngelska2013
Förlag, utgivningsår, omfång ...
- 2013
- electronicrdacarrier
Nummerbeteckningar
- LIBRIS-ID:oai:DiVA.org:uu-202285
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-202285URI
- https://doi.org/10.1039/C3CP51179KDOI
Kompletterande språkuppgifter
- Språk:engelska
- Sammanfattning på:engelska
Ingår i deldatabas
- SwePubSwePub
Klassifikation
Anmärkningar
- In recent years, it has become increasingly clear that promiscuity plays a key role in the evolution of new enzyme function. This finding has helped to elucidate fundamental aspects of molecular evolution. While there has been extensive experimental work on enzyme promiscuity, computational modeling of the chemical details of such promiscuity has traditionally fallen behind the advances in experimental studies, not least due to the nearly prohibitive computational cost involved in examining multiple substrates with multiple potential mechanisms and binding modes in atomic detail with a reasonable degree of accuracy. However, recent advances in both computational methodologies and power have allowed us to reach a stage in the field where we can start to overcome this problem, and molecular simulations can now provide accurate and efficient descriptions of complex biological systems with substantially less computational cost. This has led to significant advances in our understanding of enzyme function and evolution in a broader sense. Here, we will discuss currently available computational approaches that can allow us to probe the underlying molecular basis for enzyme specificity and selectivity, discussing the inherent strengths and weaknesses of each approach. As a case study, we will discuss recent computational work on different members of the alkaline phosphatase superfamily (AP) using a range of different approaches, showing the complementary insights they have provided. We have selected this particular superfamily, as it poses a number of significant challenges for theory, ranging from the complexity of the actual reaction mechanisms involved to the reliable modeling of the catalytic metal centers, as well as the very large system sizes. We will demonstrate that, through current advances in methodologies, computational tools can provide significant insight into the molecular basis for catalytic promiscuity, and, therefore, in turn, the mechanisms of protein functional evolution.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
- Amrein, Beat AntonUppsala universitet,Struktur- och molekylärbiologi(Swepub:uu)beaam731 (författare)
- Kamerlin, Lynn,1981-Uppsala universitet,Beräknings- och systembiologi,Kamerlin(Swepub:uu)lynka392 (författare)
- Uppsala universitetBeräknings- och systembiologi (creator_code:org_t)
Sammanhörande titlar
- Ingår i:Physical Chemistry, Chemical Physics - PCCP15:27, s. 11160-111771463-90761463-9084
Internetlänk
Hitta via bibliotek
- Physical Chemistry, Chemical Physics - PCCP (Sök värdpublikationen i LIBRIS)
Till lärosätets databas
Hitta mer i SwePub
- Av författaren/redakt...
- Duarte, Fernanda
- Amrein, Beat Ant ...
- Kamerlin, Lynn, ...
- Om ämnet
-
- NATURVETENSKAP
- NATURVETENSKAP
- och Kemi
- och Teoretisk kemi
- Artiklar i publikationen
- Physical Chemist ...
- Av lärosätet
- Uppsala universitet
Sök utanför SwePub
- Sök vidare i:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - Nationella bibliotekssystem
- LIBRIS.kb.se
