Rapid Sampling of Hydrogen Bond Networks for Computational Protein Design.

ABSTRACT: Hydrogen bond networks play a critical role in determining the stability and specificity of biomolecular complexes, and the ability to design such networks is important for engineering novel structures, interactions, and enzymes. One key feature of hydrogen bond networks that makes them difficult to rationally engineer is that they are highly cooperative and are not energetically favorable until the hydrogen bonding potential has been satisfied for all buried polar groups in the network. Existing computational methods for protein design are ill-equipped for creating these highly cooperative networks because they rely on energy functions and sampling strategies that are focused on pairwise interactions. To enable the design of complex hydrogen bond networks, we have developed a new sampling

SUBMITTER: Maguire JB 

PROVIDER: S-EPMC5940506 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature