Dr. Rodrigo Leandro Silveira
Rodrigo’s research focused on the molecular dynamics of cellulases and their interactions with plant cell wall components, contributing to the understanding of cellulose hydrolysis mechanisms for bioenergy applications.
Interests
- Cellulase Dynamics
- Plant Cell Wall Chemistry
- Cellulose Hydrolysis
- Molecular Dynamics Simulations
Education
- PhD in Chemistry
Unicamp, Brazil
Publications
(2025).
Computational Insights into Glucose Tolerance and Stimulation in a Family 1 beta-glucosidase.
Journal of Chemical Information and Modeling, 65(13), 7102-7112.
(2021).
Nanoscale wetting of crystalline cellulose.
Biomacromolecules, 22(10), 4251-4261.
(2021).
QM/MM simulations of enzymatic hydrolysis of cellulose: probing the viability of an endocyclic mechanism for an inverting cellulase.
Journal of Chemical Information and Modeling, 61(4), 1902-1912.
(2021).
Transition path sampling study of the feruloyl esterase mechanism.
The Journal of Physical Chemistry B, 125(8), 2018-2030.
(2018).
A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion.
Nature Communications, 9(1), 2487.
(2018).
Characterization and engineering of a plastic-degrading aromatic polyesterase.
Proceedings of the National Academy of Sciences, 115(19), E4350-E4357.
(2018).
Concerted motions and large-scale structural fluctuations of Trichoderma reesei Cel7A cellobiohydrolase.
Physical Chemistry Chemical Physics, 20(11), 7498-7507.
(2018).
Structure, computational and biochemical analysis of PcCel45A endoglucanase from Phanerochaete chrysosporium.
Scientific Reports, 8(1), 3678.
(2017).
Effects of xylan side-chain substitutions on xylan-cellulose interactions and implications for saccharification.
Biomacromolecules, 18(4), 1311-1321.
(2016).
Allosteric pathways in the PPARgamma-RXRalpha nuclear receptor complex.
Scientific Reports, 6(1), 19940.
(2016).
Cellulose aggregation under hydrothermal pretreatment conditions.
Biomacromolecules, 17(8), 2582-2590.
(2016).
Directed discovery of greener cosolvents: New cosolvents for use in ionic liquid based organic electrolyte solutions for cellulose dissolution.
ACS Sustainable Chemistry & Engineering, 4(11), 6200-6207.
(2016).
Evolution of xylan substitution patterns in gymnosperms and angiosperms.
Plant Physiology, 171(4), 2418-2431.
(2016).
Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism.
Scientific Reports, 6(1), 23473.
(2016).
Molecular dynamics of the Bacillus subtilis expansin EXLX1: interaction with substrates and structural basis of the lack of activity of mutants.
Physical Chemistry Chemical Physics, 18(5), 3510-3521.
(2015).
Molecular dynamics simulations of family 7 cellobiohydrolase mutants aimed at reducing product inhibition.
The Journal of Physical Chemistry B, 119(29), 9295-9303.
(2015).
Supramolecular interactions in secondary plant cell walls: effect of lignin chemical composition revealed with the molecular theory of solvation.
The Journal of Physical Chemistry Letters, 6(1), 206-211.
(2013).
Joint X-ray crystallographic and molecular dynamics study of cellobiohydrolase I from Trichoderma harzianum.
The FEBS Journal, 280(1), 56-69.
(2013).
Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that determine cell wall strength.
Journal of the American Chemical Society, 135(51), 19048-19051.
(2013).
X-ray structure and molecular dynamics simulations of endoglucanase 3 from Trichoderma harzianum: Structural organization and substrate recognition by endoglucanases that lack cellulose binding domains.
PLoS One, 8(3), e59069.
(2012).
Enzyme microheterogeneous hydration and stabilization in supercritical carbon dioxide.
The Journal of Physical Chemistry B, 116(19), 5671-5678.
(2012).
Medium chain fatty acids are selective peroxisome proliferator activated receptor gamma activators.
PLoS One, 7(5), e36297.
(2012).
Mode of peroxisome proliferator-activated receptor gamma activation by luteolin.
Molecular Pharmacology, 81(6), 788-799.
(2011).
CHARMM force field parameterization of rosiglitazone.
International Journal of Quantum Chemistry, 111(7-8), 1346-1354.
(2011).
Molecular basis of the thermostability and thermophilicity of laminarinases.
The Journal of Physical Chemistry B, 115(24), 7940-7949.
Prof. Dr. Munir Salomão Skaf
Full Professor & Principal Investigator
Full Professor at IQ Unicamp working on computational biophysical chemistry, molecular dynamics simulations, and theoretical chemistry.