An overview of the SAMPL8 host–guest binding challenge
Computational Chemistry Daily,
link.springer.com - The SAMPL series of challenges aim to focus the community on specific modeling challenges, while testing…
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
Computational Chemistry Daily,
link.springer.com - Accurately predicting free energy differences is essential in realizing the full potential of rational drug…
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge
Computational Chemistry Daily,
link.springer.com - The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges focuses the computational…
SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics
Computational Chemistry Daily,
link.springer.com - Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges provide routes to compare…
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins
Computational Chemistry Daily,
pubs.acs.org - Table 2. Parameterization Used for Calculation of the Inhibitor Constant Affinity For the ligand in the bound…
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches
Computational Chemistry Daily,
link.springer.com - In this paper, we compute, by means of a non equilibrium alchemical technique, the water-octanol partition…