Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 61, doi. 10.1007/s10822-016-9933-0
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2017 AND VI 31 AND IP 1
Results: 12
1
2
Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 119, doi. 10.1007/s10822-016-9948-6
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- Publication type:
- Article
3
A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 29, doi. 10.1007/s10822-016-9956-6
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- Publication type:
- Article
4
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 87, doi. 10.1007/s10822-016-9957-5
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- Publication type:
- Article
5
Absolute binding free energies for octa-acids and guests in SAMPL5.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 107, doi. 10.1007/s10822-016-9965-5
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- Publication type:
- Article
6
Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 71, doi. 10.1007/s10822-016-9968-2
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- Publication type:
- Article
7
The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 133, doi. 10.1007/s10822-016-9970-8
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- Publication type:
- Article
8
Overview of the SAMPL5 host-guest challenge: Are we doing better?
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 1, doi. 10.1007/s10822-016-9974-4
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- Publication type:
- Article
9
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 147, doi. 10.1007/s10822-016-9977-1
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- Publication type:
- Article
10
On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 47, doi. 10.1007/s10822-016-9980-6
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- Publication type:
- Article
11
Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
- Published in:
- 2017
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- Publication type:
- Erratum
12
Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 1, p. 21, doi. 10.1007/s10822-016-9925-0
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- Publication type:
- Article