Show simple item record

dc.contributor.authorRoda, Sergi
dc.contributor.authorRobles -Martin, Ana
dc.contributor.authorXiang, Ruite
dc.contributor.authorKazemi, Masoud
dc.contributor.authorGuallar, Victor
dc.contributor.otherBarcelona Supercomputing Center
dc.date.accessioned2021-07-13T10:27:41Z
dc.date.available2022-06-09T00:25:32Z
dc.date.issued2021
dc.identifier.citationRoda, S. [et al.]. Structural-Based Modeling in Protein Engineering. A Must Do. "The Journal of Physical Chemistry B", 2021, vol. 125, núm. 24, p. 6491-6500.
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/2117/349184
dc.description.abstractBiotechnological solutions will be a key aspect in our immediate future society, where optimized enzymatic processes through enzyme engineering might be an important solution for waste transformation, clean energy production, biodegradable materials, and green chemistry, for example. Here we advocate the importance of structural-based bioinformatics and molecular modeling tools in such developments. We summarize our recent experiences indicating a great prediction/success ratio, and we suggest that an early in silico phase should be performed in enzyme engineering studies. Moreover, we demonstrate the potential of a new technique combining Rosetta and PELE, which could provide a faster and more automated procedure, an essential aspect for a broader use.
dc.description.sponsorshipThis work has also been supported by predoctoral fellowships FPU19/00608 and PRE2020-091825, and the PID2019-106370RBI00/AEI/10.13039/501100011033 grant from the Spanish Ministry of Science and Innovation.
dc.format.extent10 p.
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.subjectÀrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Bioinformàtica
dc.subject.lcshPeptides--Biotechnology
dc.subject.lcshMolecular models
dc.subject.lcshMonomers
dc.subject.otherEnzymology
dc.subject.otherComputational chemistry
dc.subject.otherEnzyme engineering
dc.subject.otherProtein
dc.subject.otherPELE
dc.subject.otherEnzyme-substrate
dc.subject.otherMolecular modeling
dc.subject.otherBioprospecting
dc.titleStructural-Based Modeling in Protein Engineering. A Must Do
dc.typeArticle
dc.subject.lemacGenètica
dc.identifier.doi10.1021/acs.jpcb.1c02545
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttps://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c02545
dc.rights.accessOpen Access
dc.description.versionPostprint (author's final draft)
local.citation.publicationNameThe Journal of Physical Chemistry B
local.citation.volume125
local.citation.number24
local.citation.startingPage6491
local.citation.endingPage6500
dc.identifier.pmid34106727


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record