Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails.

ABSTRACT: For more than half a century computer simulations were developed and employed to study ensemble properties of a wide variety of atomic and molecular systems with tremendous success. Nowadays, a selection of force-fields is available that describe the interactions in such systems. A key feature of force-fields is an adequate description of the electrostatic potential (ESP). Several force-fields model the ESP via point charges positioned at the atom centers. A major shortcoming of this approach, its inability to model anisotropies in the ESP, can be mitigated using additional charge sites. It has been shown that nitrogen is the most problematic element abundant in many polymers as well as large molecules of biological origin. To tackle this issue, small organic molecules containing a single

SUBMITTER: Spinn A 

PROVIDER: S-EPMC7365557 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature