Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding
EV Katkova, AV Onufriev, B Aguilar… - Journal of Molecular …, 2017 - Elsevier
In this study several commonly used implicit solvent models are compared with respect to
their accuracy of estimating solvation energies of small molecules and proteins, as well as
desolvation penalty in protein-ligand binding. The test set consists of 19 small proteins, 104
small molecules, and 15 protein-ligand complexes. We compared predicted hydration
energies of small molecules with their experimental values; the results of the solvation and
desolvation energy calculations for small molecules, proteins and protein-ligand complexes …
their accuracy of estimating solvation energies of small molecules and proteins, as well as
desolvation penalty in protein-ligand binding. The test set consists of 19 small proteins, 104
small molecules, and 15 protein-ligand complexes. We compared predicted hydration
energies of small molecules with their experimental values; the results of the solvation and
desolvation energy calculations for small molecules, proteins and protein-ligand complexes …
以上显示的是最相近的搜索结果。 查看全部搜索结果