New Molecular-Mechanics Model for Simulations of Hydrogen Fluoride in Chemistry and Biology.

ABSTRACT: Hydrogen fluoride (HF) is the most polar diatomic molecule and one of the simplest molecules capable of hydrogen-bonding. HF deviates from ideality both in the gas phase and in solution and is thus of great interest from a fundamental standpoint. Pure and aqueous HF solutions are broadly used in chemical and industrial processes, despite their high toxicity. HF is a stable species also in some biological conditions, because it does not readily dissociate in water unlike other hydrogen halides; yet, little is known about how HF interacts with biomolecules. Here, we set out to develop a molecular-mechanics model to enable computer simulations of HF in chemical and biological applications. This model is based on a comprehensive high-level ab initio quantum chemical investigation of the struct

SUBMITTER: Orabi EA 

PROVIDER: S-EPMC8431972 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature