Correction Schemes for Absolute Binding Free Energies Involving Lipid Bilayers.

ABSTRACT: Absolute binding free-energy (ABFE) calculations are playing an increasing role in drug design, especially as they can be performed on a range of disparate compounds and direct comparisons between them can be made. It is, however, especially important to ensure that they are as accurate as possible, as unlike relative binding free-energy (RBFE) calculations, one does not benefit as much from a cancellation of errors during the calculations. In most modern implementations of ABFE calculations, a particle mesh Ewald scheme is typically used to treat the electrostatic contribution to the free energy. A central requirement of such schemes is that the box preserves neutrality throughout the calculation. There are many ways to deal with this problem that have been discussed over the years rangin

SUBMITTER: Wu Z 

PROVIDER: S-EPMC9082507 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature