1. K-State home
  2. »Chemistry
  3. »People
  4. »Dr. Paul E. Smith

Department of Chemistry

Paul Smith   

Dr. Paul Smith

Professor and Associate Head

Research Themes

emailpesmith@ksu.eduDrug Design, Biomolecular Processes, and Biosensing
Spectroscopy, Imaging, and Dynamics
Theory, Computation, and Advanced Analytics
locationKing Hall 112 
phone785-532-5109 (office)
785-532-6668 (fax)
Lab Website Link



Professor and Associate Head
Associate Professor
Assistant Professor
Eidgenoessiche Technische Hochschule, Zurich
Postdoctoral Associate, University of Houston
Ph.D. University of Liverpool
B.S.. University of Liverpool

Research Associate Position Available, please click here for details

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

Conformational analysis part 8: A lanthanide-induced shift nmr investigation of the conformation of amiodarone derivatives.
Raymond J. Abraham, Paul E. Smith, Colette Deleuze, and Vincent Lo Gatto.
Mag. Res. Chem., 25:147-153, 1987.

Charge calculations in molecular mechanics 4: A general method for conjugated systems.
Raymond J. Abraham and Paul E. Smith.
J. Comp. Chem., 9:288-297, 1987.

Charge calculations in molecular mechanics 6: The calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing.
Raymond J. Abraham and Paul E. Smith.
Nucleic Acids Res., 16:2639-2657, 1988.

Conformational analysis part 14: A lanthanide-induced shift nmr analysis of indan-1-one and norcamphor.
Raymond J. Abraham, Derek J. Chadwick, Paul E. Smith, and Fernando Sancassan.
J. Chem. Soc. Perkin Trans. II, 1377-1384, 1989.

Charge calculations in molecular mechanics 7: Applications to polar pi systems incorporating nitro, cyano, amino, C=S and thio substituents.
Raymond J. Abraham and Paul E. Smith.
J. Computer-Aided Mol. Des., 3:175-187, 1989.