QM/MM Simulations of Enzymatic Hydrolysis of Cellulose: Probing the Viability of an Endocyclic Mechanism for an Inverting Cellulase

por Pereira, Caroline S., Silveira, Rodrigo L., Skaf, Munir S.
Publicado 2021

CHARMM Force Field Parameterization of Peroxisome Proliferator-Activated Receptor γ Ligands

por Mottin, Melina, Souza, Paulo C. T., Ricci, Clarisse G., Skaf, Munir S.
Publicado 2016

Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex

por Ricci, Clarisse G., Silveira, Rodrigo L., Rivalta, Ivan, Batista, Victor S., Skaf, Munir S.
Publicado 2016

Devising Bone Molecular Models at the Nanoscale: From Usual Mineralized Collagen Fibrils to the First Bone Fibers Including Hydroxyapatite in the Extra-Fibrillar Volume

por Alcântara, Amadeus C. S., Felix, Levi C., Galvão, Douglas S., Sollero, Paulo, Skaf, Munir S.
Publicado 2022

An alternative conformation of ERβ bound to estradiol reveals H12 in a stable antagonist position

por Souza, Paulo C. T., Textor, Larissa C., Melo, Denise C., Nascimento, Alessandro S., Skaf, Munir S., Polikarpov, Igor
Publicado 2017

Importance of Water in Maintaining Softwood Secondary Cell Wall Nanostructure

por Cresswell, Rosalie, Dupree, Ray, Brown, Steven P., Pereira, Caroline S., Skaf, Munir S., Sorieul, Mathias, Dupree, Paul, Hill, Stefan
Publicado 2021

X-ray Structure and Molecular Dynamics Simulations of Endoglucanase 3 from Trichoderma harzianum: Structural Organization and Substrate Recognition by Endoglucanases That Lack Cell...

por Prates, Érica T., Stankovic, Ivana, Silveira, Rodrigo L., Liberato, Marcelo V., Henrique-Silva, Flávio, Pereira, Nei, Polikarpov, Igor, Skaf, Munir S.
Publicado 2013

Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion

por Zong, Zhiyou, Mazurkewich, Scott, Pereira, Caroline S., Fu, Haohao, Cai, Wensheng, Shao, Xueguang, Skaf, Munir S., Larsbrink, Johan, Lo Leggio, Leila
Publicado 2022

The impact of O-glycan chemistry on the stability of intrinsically disordered proteins

por Prates, Erica T., Guan, Xiaoyang, Li, Yaohao, Wang, Xinfeng, Chaffey, Patrick K., Skaf, Munir S., Crowley, Michael F., Tan, Zhongping, Beckham, Gregg T.
Publicado 2018

SARS-CoV-2 receptor is co-expressed with elements of the kinin–kallikrein, renin–angiotensin and coagulation systems in alveolar cells

por Sidarta-Oliveira, Davi, Jara, Carlos Poblete, Ferruzzi, Adriano J., Skaf, Munir S., Velander, William H., Araujo, Eliana P., Velloso, Licio A.
Publicado 2020

Patient-Specific Bone Multiscale Modelling, Fracture Simulation and Risk Analysis—A Survey

por Alcântara, Amadeus C. S., Assis, Israel, Prada, Daniel, Mehle, Konrad, Schwan, Stefan, Costa-Paiva, Lúcia, Skaf, Munir S., Wrobel, Luiz C., Sollero, Paulo
Publicado 2019

Biotransformation of Bisphenol by Human Cytochrome P450 2C9 Enzymes: A Density Functional Theory Study

por Hermano Sampaio Dias, Artur, Yadav, Rolly, Mokkawes, Thirakorn, Kumar, Asheesh, Skaf, Munir S., Sastri, Chivukula V., Kumar, Devesh, de Visser, Sam P.
Publicado 2023

The pattern of xylan acetylation suggests xylan may interact with cellulose microfibrils as a twofold helical screw in the secondary plant cell wall of Arabidopsis thaliana

por Busse-Wicher, Marta, Gomes, Thiago C F, Tryfona, Theodora, Nikolovski, Nino, Stott, Katherine, Grantham, Nicholas J, Bolam, David N, Skaf, Munir S, Dupree, Paul
Publicado 2014

Structure, computational and biochemical analysis of PcCel45A endoglucanase from Phanerochaete chrysosporium and catalytic mechanisms of GH45 subfamily C members

por Godoy, Andre S., Pereira, Caroline S., Ramia, Marina Paglione, Silveira, Rodrigo L., Camilo, Cesar M., Kadowaki, Marco A., Lange, Lene, Busk, Peter K., Nascimento, Alessandro S., Skaf, Munir S., Polikarpov, Igor
Publicado 2018

Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism

por Liberato, Marcelo V., Silveira, Rodrigo L., Prates, Érica T., de Araujo, Evandro A., Pellegrini, Vanessa O. A., Camilo, Cesar M., Kadowaki, Marco A., Neto, Mario de O., Popov, Alexander, Skaf, Munir S., Polikarpov, Igor
Publicado 2016

Corrigendum: Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism

por Liberato, Marcelo V., Silveira, Rodrigo L., Prates, Érica T., de Araujo, Evandro A., Pellegrini, Vanessa O. A., Camilo, Cesar M., Kadowaki, Marco A., Neto, Mario de O., Popov, Alexander, Skaf, Munir S., Polikarpov, Igor
Publicado 2016

Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on β-1,3 and β-1,4 glycosidic bonds

por Liberato, Marcelo Vizona, Teixeira Prates, Erica, Gonçalves, Thiago Augusto, Bernardes, Amanda, Vilela, Nathalia, Fattori, Juliana, Ematsu, Gabriela Cristina, Chinaglia, Mariana, Machi Gomes, Emerson Rodrigo, Migliorini Figueira, Ana Carolina, Damasio, André, Polikarpov, Igor, Skaf, Munir S., Squina, Fabio Marcio
Publicado 2021

A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion

por Mallinson, Sam J. B., Machovina, Melodie M., Silveira, Rodrigo L., Garcia-Borràs, Marc, Gallup, Nathan, Johnson, Christopher W., Allen, Mark D., Skaf, Munir S., Crowley, Michael F., Neidle, Ellen L., Houk, Kendall N., Beckham, Gregg T., DuBois, Jennifer L., McGeehan, John E.
Publicado 2018

Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms

por Bleicher, Lucas, Aparicio, Ricardo, Nunes, Fabio M, Martinez, Leandro, Gomes Dias, Sandra M, Figueira, Ana Carolina Migliorini, Santos, Maria Auxiliadora Morim, Venturelli, Walter H, da Silva, Rosangela, Donate, Paulo Marcos, Neves, Francisco AR, Simeoni, Luiz A, Baxter, John D, Webb, Paul, Skaf, Munir S, Polikarpov, Igor
Publicado 2008

Redesigning N-glycosylation sites in a GH3 β-xylosidase improves the enzymatic efficiency

por Rubio, Marcelo Ventura, Terrasan, César Rafael Fanchini, Contesini, Fabiano Jares, Zubieta, Mariane Paludetti, Gerhardt, Jaqueline Aline, Oliveira, Leandro Cristante, de Souza Schmidt Gonçalves, Any Elisa, Almeida, Fausto, Smith, Bradley Joseph, de Souza, Gustavo Henrique Martins Ferreira, Dias, Artur Hermano Sampaio, Skaf, Munir, Damasio, André
Publicado 2019