Ligand-protein interactions in lysozyme investigated through a dual-resolution model.

ABSTRACT: A fully atomistic (AT) modeling of biological macromolecules at relevant length- and time-scales is often cumbersome or not even desirable, both in terms of computational effort required and a posteriori analysis. This difficulty can be overcome with the use of multiresolution models, in which different regions of the same system are concurrently described at different levels of detail. In enzymes, computationally expensive AT detail is crucial in the modeling of the active site in order to capture, for example, the chemically subtle process of ligand binding. In contrast, important yet more collective properties of the remainder of the protein can be reproduced with a coarser description. In the present work, we demonstrate the effectiveness of this approach through the calculation of the

SUBMITTER: Fiorentini R 

PROVIDER: S-EPMC7497117 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature