Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field-Reference-Cited by-同舟云学术

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

Published:2017 Issue:7 Volume:19 Page:5579-5590
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Esser Alexander¹²³⁴,Belsare Saurabh⁵⁶⁷⁸^ORCID,Marx Dominik¹²³⁴,Head-Gordon Teresa⁹¹⁰¹¹¹²¹³^ORCID

Affiliation:

1. Lehrstuhl für Theoretische Chemie

2. Ruhr-Universität Bochum

3. 44780 Bochum

4. Germany

5. The UC Berkeley - UCSF Graduate Program in Bioengineering

6. University of California

7. Berkeley

8. USA

9. Kenneth S. Pitzer Center for Theoretical Chemistry

10. Department of Chemistry

11. Department of Bioengineering

12. Department of Chemical and Biomolecular Engineering

13. University of California Berkeley

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.

Funder

U.S. Department of Energy

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP07388C

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