Integral equation models for solvent in macromolecular crystals.

ABSTRACT: The solvent can occupy up to ∼70% of macromolecular crystals, and hence, having models that predict solvent distributions in periodic systems could improve the interpretation of crystallographic data. Yet, there are few implicit solvent models applicable to periodic solutes, and crystallographic structures are commonly solved assuming a flat solvent model. Here, we present a newly developed periodic version of the 3D-reference interaction site model (RISM) integral equation method that is able to solve efficiently and describe accurately water and ion distributions in periodic systems; the code can compute accurate gradients that can be used in minimizations or molecular dynamics simulations. The new method includes an extension of the Ornstein-Zernike equation needed to yield charge neutr

SUBMITTER: Gray JG 

PROVIDER: S-EPMC8889494 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature