Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 7, 2017
Previous Article Next Article

Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field

Author affiliations

Abstract

We have used the AMOEBA model to simulate the THz spectra of two zwitterionic amino acids in aqueous solution, which is compared to the results on these same systems using ab initio molecular dynamics (AIMD) simulations. Overall we find that the polarizable force field shows promising agreement with AIMD data for both glycine and valine in water. This includes the THz spectral assignments and the mode-specific spectral decomposition into intramolecular solute motions as well as distinct solute–water cross-correlation modes some of which cannot be captured by non-polarizable force fields that rely on fixed partial charges. This bodes well for future studies for simulating and decomposing the THz spectra for larger solutes such as proteins or polymers for which AIMD studies are presently intractable. Furthermore, we believe that the current study on rather simple aqueous solutions offers a way to systematically investigate the importance of charge transfer, nuclear quantum effects, and the validity of computationally practical density functionals, all of which are needed to fully quantitatively capture complex dynamical motions in the condensed phase.

Graphical abstract: Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field

Back to tab navigation

Supplementary files

Article information


Submitted
28 Oct 2016
Accepted
24 Jan 2017
First published
30 Jan 2017

Phys. Chem. Chem. Phys., 2017,19, 5579-5590
Article type
Paper

Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field

A. Esser, S. Belsare, D. Marx and T. Head-Gordon, Phys. Chem. Chem. Phys., 2017, 19, 5579
DOI: 10.1039/C6CP07388C

Social activity

Search articles by author

Spotlight

Advertisements