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Binding free energy calculations on E-selectin complexes with sLe<sup>x</sup> oligosaccharide analogs.
- Published in:
- Chemical Biology & Drug Design, 2017, v. 89, n. 1, p. 114, doi. 10.1111/cbdd.12837
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- Article
Mechanism and Catalytic Site Atlas (M-CSA): a database of enzyme reaction mechanisms and active sites.
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- Nucleic Acids Research, 2018, v. 46, n. D1, p. D618, doi. 10.1093/nar/gkx1012
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- Article
cuRRBS: simple and robust evaluation of enzyme combinations for reduced representation approaches.
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- Nucleic Acids Research, 2017, v. 45, n. 20, p. 11559, doi. 10.1093/nar/gkx814
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- Article
Emerging concepts in pseudoenzyme classification, evolution, and signaling.
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- Science Signaling, 2019, v. 12, n. 594, p. 1, doi. 10.1126/scisignal.aat9797
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- Article
Benchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 18, p. n/a, doi. 10.1002/qua.25409
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- Article
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms.
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- WIREs: Computational Molecular Science, 2017, v. 7, n. 2, p. n/a, doi. 10.1002/wcms.1281
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- Article
GRaSP-web: a machine learning strategy to predict binding sites based on residue neighborhood graphs.
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- Nucleic Acids Research, 2022, v. 50, n. W1, p. W392, doi. 10.1093/nar/gkac323
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- Article
The Catalytic Mechanism of Protein Phosphatase 5 Established by DFT Calculations.
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- Chemistry - A European Journal, 2013, v. 19, n. 42, p. 14081, doi. 10.1002/chem.201301565
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- Article
GRaSP: a graph-based residue neighborhood strategy to predict binding sites.
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- Bioinformatics, 2020, v. 36, p. i726, doi. 10.1093/bioinformatics/btaa805
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- Article
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.
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- Journal of Computational Chemistry, 2013, v. 34, n. 24, p. 2079, doi. 10.1002/jcc.23349
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- Article