ProBiS H2O MD Approach for Identification of Conserved Water Sites in Protein Structures for Drug Design.

ABSTRACT: The ProBiS H2O MD approach for identification of conserved waters and water sites of interest in macromolecular systems, which is becoming a typical step in a structure-based drug design or macromolecular study in general, is described. This work explores an extension of the ProBiS H2O approach introduced by Jukič et al. Indeed, water molecules are key players in the interaction mechanisms of macromolecules and small molecules and play structural roles. Our earlier developed approach, ProBiS H2O, is a simple and transparent workflow for conserved water detection. Here we have considered generalizing the idea by supplementing the experimental data with data derived from molecular dynamics to facilitate work on less known systems. Newly developed ProBiS H2O MD workflow uses trajectory data,

SUBMITTER: Jukic M 

PROVIDER: S-EPMC7236268 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature