Thermostabilizing mechanisms of canonical single amino acid substitutions at a GH1 β-glucosidase probed by multiple MD and computational approaches.

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作者： Rafael Eduardo Oliveira,Rocha ^[1] ; Diego César Batista,Mariano ^[2] ; Tiago Silva,Almeida ^[3] ; Leon Sulfierry,CorrêaCosta ^[2] ; Pedro Henrique Camargo,Fischer ^[1] ; Lucianna Helene,Santos ^[1] ; Ernesto Raul,Caffarena ^[4] ; Carlos Henrique,da Silveira ^[1] ; Leonida M,Lamp ^[2] ; Monica Lisa,Fernandez-Quintero ^[3] ; Klaus Roman,Liedl ^[5] ; Raquel Cardoso,de Melo-Minardi ^[6] ; Leonardo Henrique França,de Lima ^[7]

作者单位： Laboratory of Molecular Modelling and Bioinformatics (LAMMB), Department of Physical and Biological Sciences, Campus Sete Lagoas, Universidade Federal de São João Del Rei, Sete Lagoas, Brazil. ^[1] Laboratory of Bioinformatics and Systems (LBS), Department of Computer Science, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, Brazil. ^[2] Laboratory of Molecular Modeling and Drug Design, Department of Biochemistry and Immunology, Universidade Federal de Minas Gerais, Belo Horizonte, Brazil. ^[3] Computational Modeling Coordination (COMOD), Laboratório Nacional de Computação Científica (LNCC), Petrópolis, Brazil. ^[4] Scientific Computing Program, Fiocruz, Rio de Janeiro, Brazil. ^[5] Technological Sciences Institute, Universidade Federal de Itajubá, Itabira, Minas Gerais, Brazil. ^[6] Institute of General, Inorganic and Theoretical Chemistry, and Center for Chemistry and Biomedicine Innsbruck (CCB), University of Innsbruck, Innsbruck, Austria. ^[7]

关键词 Poisson-Boltzmann surface analysis accelerated biofuel conformational entropy evolutive residue coupling grid inhomogeneous solvation theory metadynamics molecular dynamics thermostabilizing mutations β-glucosidase enzymes

主题词 β葡糖苷酶类(beta-Glucosidase);氨基酸取代(Amino Acid Substitution);生物燃料(Biofuels);分子动力学模拟(Molecular Dynamics Simulation);催化域(Catalytic Domain)

DOI 10.1002/prot.26424

PMID 36114781

发布时间 2023-02-20

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