| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Absolute binding free energies for octa-acids and guests in SAMPL5
|
Tofoleanu, Florentina
|
|
2016
|
31 |
1 |
p. 107-118
|
artikel
|
| 2 |
Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
|
Lee, Juyong
|
|
2016
|
31 |
1 |
p. 71-85
|
artikel
|
| 3 |
A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge
|
Pal, Rajat Kumar
|
|
2016
|
31 |
1 |
p. 29-44
|
artikel
|
| 4 |
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
|
Caldararu, Octav
|
|
2016
|
31 |
1 |
p. 87-106
|
artikel
|
| 5 |
Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands
|
Sullivan, Matthew R.
|
|
2016
|
31 |
1 |
p. 21-28
|
artikel
|
| 6 |
Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge
|
Bosisio, Stefano
|
|
2016
|
31 |
1 |
p. 61-70
|
artikel
|
| 7 |
Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge
|
Pal, Rajat Kumar
|
|
2016
|
31 |
1 |
p. 45
|
artikel
|
| 8 |
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
|
Shirts, Michael R.
|
|
2016
|
31 |
1 |
p. 147-161
|
artikel
|
| 9 |
On the fly estimation of host–guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge
|
Bansal, Nupur
|
|
2016
|
31 |
1 |
p. 47-60
|
artikel
|
| 10 |
Overview of the SAMPL5 host–guest challenge: Are we doing better?
|
Yin, Jian
|
|
2016
|
31 |
1 |
p. 1-19
|
artikel
|
| 11 |
Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
|
Bhakat, Soumendranath
|
|
2016
|
31 |
1 |
p. 119-132
|
artikel
|
| 12 |
The SAMPL5 host–guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method
|
Yin, Jian
|
|
2016
|
31 |
1 |
p. 133-145
|
artikel
|
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