Ab initio calculations of intramolecular parameters for a class of arylamide polymers

  1. Satyavani Vemparala1,*,
  2. Ivaylo Ivanov2,
  3. Vojislava Pophristic3,
  4. Katrin Spiegel1,
  5. Michael L. Klein1

Article first published online: 17 FEB 2006

DOI: 10.1002/jcc.20382

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 27, Issue 6, pages 693–700, 30 April 2006

Additional Information

How to Cite

Vemparala, S., Ivanov, I., Pophristic, V., Spiegel, K. and Klein, M. L. (2006), Ab initio calculations of intramolecular parameters for a class of arylamide polymers. Journal of Computational Chemistry, 27: 693–700. doi: 10.1002/jcc.20382

Author Information

  1. 1

    Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104

  2. 2

    Department of Chemistry and Biochemistry, University of California–San Diego, La Jolla, California 92093

  3. 3

    Department of Chemistry and Biochemistry, University of the Sciences in Philadelphia, Philadelphia, Pennsylvania 19104

*Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104

Publication History

  1. Issue published online: 17 FEB 2006
  2. Article first published online: 17 FEB 2006
  3. Manuscript Accepted: 22 NOV 2005
  4. Manuscript Received: 16 AUG 2005

Funded by

  • NSF
  • H. O. West Foundation
  • Burroughs Wellcome Fund through a La Jolla Interfaces in Science interdisciplinary fellowship
  • Swiss National Foundation

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

View Full Article (HTML) Get PDF (497K)

Keywords:

  • ab initio calculations;
  • intramolecular parameters;
  • arylamide polymers

Graphical Abstract

Thumbnail image of graphical abstract

Abstract

Using DFT methods, we have determined intramolecular parameters for an important class of arylamide polymers displaying antimicrobial and anticoagulant inhibitory properties. A strong link has been established between these functions and the conformation that the polymers adopt in solution and at lipid bilayer interfaces. Thus, it is imperative for molecular dynamics simulations designed to probe the conformational behavior of these systems to accurately describe the torsional degrees of freedom. Standard force fields were shown to be deficient in this respect. Therefore, we have computed the relevant torsional energy profiles using a series of constrained geometry optimizations. We have also determined electrostatic parameters using our results in combination with standard RESP charge optimization. Force constants for bond and angle potentials were calculated by iteratively matching quantum and classical normal modes via a Monte Carlo scheme. The resulting new set of parameters accurately described the conformation and dynamical behavior of the arylamide polymers. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 693–700, 2006

View Full Article (HTML) Get PDF (497K)