Transferability is a key cornerstone in the development of the Quantum Chemical Topological Force Field (QCTFF). Redefining how far an atom (or small molecule) can observe those around it, and being able to prescribe an approximate distance to this, would be invaluable information to many areas of chemistry including; drug design, the manipulation of matter on the atomic and molecular scale and various catalysis applications.Here we will investigate this ‘horizon’, through the use of an energy partitioning scheme (TEP), in some biologically relevant case studies spanning oligopeptides and water clusters. The analysis will take place on both the atomic and molecular scale and incorporate atom typing.The energy partitioning used is based on the Interacting Quantum Atoms (IQA) approach which falls under the umbrella of Quantum Chemical Topology (QCT).This partitions the molecule into individual, well-defined and chemically meaningful kinetic and potential energies according to the electron density, which when summed result in the recovery of the molecular energy.
|Publication status||Published - 22 Apr 2015|
|Event||Theoretical Chemistry Group Graduate Student Meeting - The University of Manchester|
Duration: 22 Apr 2015 → 22 Apr 2015
|Conference||Theoretical Chemistry Group Graduate Student Meeting|
|City||The University of Manchester|
|Period||22/04/15 → 22/04/15|
- QCT, transferability, atom typing, oligopeptide, water cluster