Department of Chemistry

Dr. Paul Smith, Associate Head of Dept
Paul Smith

Professor

location King Hall 112 phone 785-532-5109
email pesmith@ksu.edu
Research Themes
Design and Synthesis of Molecules and Supramolecular Architecturesblank spacerSpectroscopy, Imaging, and Dynamicsblank spacerTheory, Computation, and Advance Analytics
Lab Website Link 785-532-6668 (fax)

Biography
2016-Pres.
2008-2016
2003-2008
1994-2003
1992-1993
1989-1991
1985-1988
1981-1985		 Professor and Associate Head
Professor
Associate Professor
Assistant Professor
Eidgenoessiche Technische Hochschule, Zurich
Postdoctoral Associate, University of Houston
Ph.D. University of Liverpool
B.S.. University of Liverpool

Research Overview

The general focus of the group is the study of the effects of solvent and cosolvents on the structure and dynamics of biomolecules in solution. Our main tool is molecular dynamics simulations which are used to provide atomic level detail concerning the properties of these molecules. In particular, we are attempting to: i) extend the application of computer simulations to more physiologically relevant conditions; ii) characterize the denatured state of proteins as produced by different cosolvents (denaturants); and iii) to understand the interactions between peptides and proteins in solution.

Selected publications
  1. Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering, & Biophysics. Paul E. Smith, Enrico Matteoli, & John P. O'Connell, Eds. Boca Raton: CRC Press. 2013.
    Link to Book

  2. Local Fluctuations in Solution: Theory & Applications. Elizabeth A. Ploetz and Paul E. Smith. Advances in Chemical Physics, 2013, 153, 311-372.
    https://onlinelibrary.wiley.com/doi/10.1002/9781118571767.ch4

  3. Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation. (Invited Feature Article) Elizabeth A. Ploetz and Paul E. Smith. The Journal of Physical Chemistry B, 2015, 119, 7761-7777.
    https://pubs.acs.org/doi/10.1021/acs.jpcb.5b00741

  4. Gas or Liquid? The Supercritical Behavior of Pure Fluids. Elizabeth A. Ploetz and Paul E. Smith. The Journal of Physical Chemistry B, 2019, 123, 6554-6563.
    https://pubs.acs.org/doi/10.1021/acs.jpcb.9b04058

  5. A Kirkwood-Buff Derived Force Field for Peptides and Proteins: Philosophy and Development of KBFF20. Elizabeth A. Ploetz, Sadish Karunaweera, Nikolaos Bentenitis, Feng Chen, Shu Dai, Moon B. Gee, Yuanfang Jiao, Myungshim Kang, Nilusha L. Kariyawasam, Nawavi Naleem, Samantha Weerasinghe and Paul E. Smith. Journal of Chemical Theory and Computation, 2021, 17, 2964-2990.
    https://pubs.acs.org/doi/10.1021/acs.jctc.1c00075

    A Kirkwood-Buff Derived Force Field for Peptides and Proteins: Applications of KBFF20.
    Elizabeth A. Ploetz, Sadish Karunaweera and Paul E. Smith. Journal of Chemical Theory and Computation, 2021, 17, 2991-3009.
    https://pubs.acs.org/doi/10.1021/acs.jctc.1c00076