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Structural-Based Modeling in Protein Engineering. A Must Do
dc.contributor.author | Roda, Sergi |
dc.contributor.author | Robles -Martin, Ana |
dc.contributor.author | Xiang, Ruite |
dc.contributor.author | Kazemi, Masoud |
dc.contributor.author | Guallar, Victor |
dc.contributor.other | Barcelona Supercomputing Center |
dc.date.accessioned | 2021-07-13T10:27:41Z |
dc.date.available | 2022-06-09T00:25:32Z |
dc.date.issued | 2021 |
dc.identifier.citation | Roda, 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.issn | 1520-6106 |
dc.identifier.uri | http://hdl.handle.net/2117/349184 |
dc.description.abstract | Biotechnological 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.sponsorship | This 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.extent | 10 p. |
dc.language.iso | eng |
dc.publisher | American Chemical Society |
dc.subject | Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Bioinformàtica |
dc.subject.lcsh | Peptides--Biotechnology |
dc.subject.lcsh | Molecular models |
dc.subject.lcsh | Monomers |
dc.subject.other | Enzymology |
dc.subject.other | Computational chemistry |
dc.subject.other | Enzyme engineering |
dc.subject.other | Protein |
dc.subject.other | PELE |
dc.subject.other | Enzyme-substrate |
dc.subject.other | Molecular modeling |
dc.subject.other | Bioprospecting |
dc.title | Structural-Based Modeling in Protein Engineering. A Must Do |
dc.type | Article |
dc.subject.lemac | Genètica |
dc.identifier.doi | 10.1021/acs.jpcb.1c02545 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c02545 |
dc.rights.access | Open Access |
dc.description.version | Postprint (author's final draft) |
local.citation.publicationName | The Journal of Physical Chemistry B |
local.citation.volume | 125 |
local.citation.number | 24 |
local.citation.startingPage | 6491 |
local.citation.endingPage | 6500 |
dc.identifier.pmid | 34106727 |
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