SAMPL7 blind predictions using nonequilibrium alchemical approaches.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 37, doi. 10.1007/s10822-020-00365-3
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2021 AND VI 35 AND IP 1
Results: 8
1
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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 1, doi. 10.1007/s10822-020-00363-5
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- Article
3
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 49, doi. 10.1007/s10822-020-00359-1
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- Article
4
AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 79, doi. 10.1007/s10822-020-00358-2
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- Article
5
SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 63, doi. 10.1007/s10822-020-00357-3
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- Publication type:
- Article
6
SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 117, doi. 10.1007/s10822-020-00351-9
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- Article
7
Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 95, doi. 10.1007/s10822-020-00350-w
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- Article
8
SAMPL7 TrimerTrip host–guest binding poses and binding affinities from spherical-coordinates-biased simulations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 105, doi. 10.1007/s10822-020-00335-9
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- Publication type:
- Article