Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3.
- Published in:
- Journal of Biomolecular NMR, 2009, v. 45, n. 1/2, p. 157, doi. 10.1007/s10858-009-9356-5
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- Publication type:
- Article
Works matching AU Genheden, Samuel
Results: 22
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AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00472-1
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- Publication type:
- Article
3
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis.
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- Molecular Informatics, 2023, v. 42, n. 11, p. 1, doi. 10.1002/minf.202300128
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- Publication type:
- Article
4
Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions.
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- Molecular Informatics, 2022, v. 41, n. 8, p. 1, doi. 10.1002/minf.202100294
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- Publication type:
- Article
5
Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 867, doi. 10.1007/s10822-017-0059-9
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- Publication type:
- Article
6
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 969, doi. 10.1007/s10822-016-9926-z
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- Publication type:
- Article
7
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 375, doi. 10.1007/s10822-014-9739-x
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- Article
8
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 187, doi. 10.1007/s10822-014-9717-3
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- Publication type:
- Article
9
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 527, doi. 10.1007/s10822-011-9524-z
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- Publication type:
- Article
10
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, p. 1, doi. 10.1186/s13321-024-00860-x
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- Publication type:
- Article
11
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00824-1
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- Publication type:
- Article
12
Molecular-dynamics-simulation-guided membrane engineering allows the increase of membrane fatty acid chain length in Saccharomyces cerevisiae.
- Published in:
- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-96757-y
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- Publication type:
- Article
13
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
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- Journal of Computational Chemistry, 2015, v. 36, n. 28, p. 2114, doi. 10.1002/jcc.24048
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- Publication type:
- Article
14
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 11, p. 1085, doi. 10.1007/s10822-011-9486-1
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- Publication type:
- Article
15
A QM/MM study of the binding of RAPTA ligands to cathepsin B.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 729, doi. 10.1007/s10822-011-9448-7
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- Publication type:
- Article
16
Transferability of conformational dependent charges from protein simulations.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 7, p. 1768, doi. 10.1002/qua.22967
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- Article
17
A Semiempirical Approach to Ligand-Binding Affinities: Dependence on the Hamiltonian and Corrections.
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- Journal of Computational Chemistry, 2012, v. 33, n. 12, p. 1179, doi. 10.1002/jcc.22949
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- Publication type:
- Article
18
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 187, doi. 10.1002/jcc.21546
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- Publication type:
- Article
19
How to obtain statistically converged MM/GBSA results.
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- Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 837, doi. 10.1002/jcc.21366
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- Publication type:
- Article
20
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
- Published in:
- Proteins, 2012, v. 80, n. 5, p. 1326, doi. 10.1002/prot.24029
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- Publication type:
- Article
21
Sphingolipids contribute to acetic acid resistance in Zygosaccharomyces bailii.
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- Biotechnology & Bioengineering, 2016, v. 113, n. 4, p. 744, doi. 10.1002/bit.25845
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- Publication type:
- Article
22
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2273-x
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- Publication type:
- Article