Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF

Chamila C. Dharmawardhana, Krishan Kanhaiya, Tzu Jen Lin, Amanda Garley, Marc Knecht, Jihan Zhou, Jianwei Miao, Hendrik Heinz

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The function of nanomaterials and biomaterials greatly depends on understanding nanoscale recognition mechanisms, crystal growth and surface reactions. The Interface Force Field (IFF) and surface model database are the first collection of transferable parameters for inorganic and organic compounds that can be universally applied to all materials. IFF uses common energy expressions and achieves best accuracy among classical force fields due to rigorous validation of structural and energetic properties of all compounds in comparison to perpetually valid experimental data. This paper summarises key aspects of parameterisation, including atomic charges and transferability of parameters and current coverage. Examples of biomolecular recognition at metal and mineral interfaces, surface reactions of alloys, as well as new models for graphitic materials and pi-conjugated molecules are described. For several metal–organic interfaces, a match in accuracy of computed binding energies between of IFF and DFT results is demonstrated at ten million times lower computational cost. Predictive simulations of biomolecular recognition of peptides on phosphate and silicate surfaces are described as a function of pH. The use of IFF for reactive molecular dynamics is illustrated for the oxidation of Mo3Si alloys at high temperature, showing the development of specific porous silica protective layers. The introduction of virtual pi electrons in graphite and pi-conjugated molecules enables improvements in property predictions by orders of magnitude. The inclusion of such molecule-internal polarity in IFF can reproduce cation–pi interactions, pi-stacking in graphite, DNA bases, organic semiconductors and the dynamics of aqueous and biological interfaces for the first time.

Original languageEnglish (US)
Pages (from-to)1-12
Number of pages12
JournalMolecular Simulation
DOIs
StateAccepted/In press - Jun 16 2017

Fingerprint

inorganic materials
Force Field
field theory (physics)
Graphite
Surface reactions
Pi
Molecules
Inorganic compounds
Silicates
Semiconducting organic compounds
Biocompatible Materials
Crystallization
Parameterization
Binding energy
Organic compounds
Crystal growth
Nanostructured materials
Biomaterials
Discrete Fourier transforms
Silicon Dioxide

Keywords

  • force fields
  • graphite
  • metals
  • minerals
  • Molecular dynamics
  • pH
  • proteins

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Chemical Engineering(all)
  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF. / Dharmawardhana, Chamila C.; Kanhaiya, Krishan; Lin, Tzu Jen; Garley, Amanda; Knecht, Marc; Zhou, Jihan; Miao, Jianwei; Heinz, Hendrik.

In: Molecular Simulation, 16.06.2017, p. 1-12.

Research output: Contribution to journalArticle

Dharmawardhana, Chamila C. ; Kanhaiya, Krishan ; Lin, Tzu Jen ; Garley, Amanda ; Knecht, Marc ; Zhou, Jihan ; Miao, Jianwei ; Heinz, Hendrik. / Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF. In: Molecular Simulation. 2017 ; pp. 1-12.
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