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Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 1, p. 1, doi. 10.1007/s10822-021-00439-w
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Analytic Free-Energy Expression for the 2D-Ising Model and Perspectives for Battery Modeling.
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- Batteries, 2023, v. 9, n. 10, p. 489, doi. 10.3390/batteries9100489
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- Article
Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48993-9
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- Article
Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations.
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- Chemie Ingenieur Technik (CIT), 2018, v. 90, n. 11, p. 1864, doi. 10.1002/cite.201800050
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Molecular Simulations of Thermodynamic Properties for the System α-Cyclodextrin/Alcohol in Aqueous Solution.
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- Chemie Ingenieur Technik (CIT), 2017, v. 89, n. 10, p. 1306, doi. 10.1002/cite.201700057
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- Article