Blind prediction of solvation free energies from the SAMPL4 challenge
Authors (first, second and last of 4)
Volume 28, issue 3, March 2014
Special Issue: SAMPL4: Blinded prediction of host-guest binding, hydration free energies, and HIV-1 integrase inhibition: Part 1 of 2: HYDRATION
- Issue editor
15 articles in this issue
-
-
-
-
-
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge
Authors (first, second and last of 4)
-
-
-
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
Authors (first, second and last of 4)
-
-
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
Authors (first, second and last of 4)
-
-
-
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations
Authors (first, second and last of 4)
-
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK
Authors (first, second and last of 6)
-
