Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.

ABSTRACT: The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Drude polarizable FF has yielded parameters for selected lipids, proteins, DNA and a limited number of carbohydrates. The work presented here details parametrization of aliphatic aldehydes and ketones (viz. acetaldehyde, propionaldehyde, butaryaldehyde, isobutaryaldehyde, acetone, and butanone) as well as their associated acyclic sugars (D-allose and D-psicose). LJ parameters are optimized targeting experimental heats of vaporization and molecular volumes, while the electrostatic parameters are opt

SUBMITTER: Small MC 

PROVIDER: S-EPMC5392138 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature