Department of Chemistry

Xavier University of Louisiana

Kevin Riley, Ph. D.
Assistant Professor

Telephone Number: 504-520-5075
Room Number: NCF 301B
Email Address:


Short Professional Biography

Dr. Riley was born in New Mexico and graduated from St. Pius X High School in 1995. He received his BA in Chemistry and Physics from the University of New Mexico in 1999. As an undergraduate, Dr. Riley worked on atomic force microscopy of muscle proteins with Professor David Keller. He then  went on to the Pennsylvania State University where he worked on Quantum Monte Carlo techniques with Professor James B. Anderson, graduating in 2004. Dr. Riley then went on to do a post-doc in the Quantum Theory Project at the University of Florida to study computational physical chemistry with Professor Kenneth M. Merz Jr (2004-2006) and another post-doc at the Czech Academy of Sciences in Prague to study computational methods in noncovalent interactions with Professor Pavel Hobza (2007-2008). Dr. Riley then moved to the University of Puerto Rico (Rio Piedras Campus) as an assistant professor (2008-2010). Dr. Riley then went back to the Czech Academy of Sciences as a research associate from 2011 to 2012.

Research Interest

Dr. Riley's research is all based on computational chemistry techniques and is mainly focused on the treatment of noncovalent interactions. Noncovalent interactions play critical roles throughout Chemistry and are extremely important in protein structure, the interactions of ligands with proteins, material science, and fluid dynamics. The main focus of Dr. Riley's research is in the application of computational methods to treat noncovalent interactions in biological systems, including nucleic acids (DNA/RNA), proteins, and (especially) protein-ligand complexes. Dr. Riley is particularly interested in halogen bonds and the roles that they play in protein-ligand bonding.

Current Grant Support

Recent Publications

K. E. Riley and P. Hobza, "On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines" Acc. Chem. Res., DOI: 10.1021/ar300083h

K. E. Riley and P. Hobza, "Strength and Character of Halogen Bonds in Protein-Ligand Complexes" Cryst. Growth & Des., 11, 4272 (2011).

J. Řezáč, K. E. Riley, P. Hobza, "S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures" J. Chem. Theory Comput., 7, 2427 (2011).

K. E. Riley, J. Rezac, P. Hobza, "MP2.X: A Generalized MP2.5 Method that Produces Improved Binding Energies with Smaller Basis Sets" Phys. Chem. Chem. Phys., 13, 21121 (2011).

K. E. Riley, M. Pito≈à√°k, P. Jureƒçka, and P. Hobza, "Stabilization and Structure Calculations Based on Wave Function and Density Functional Theories: Extended Molecular Clusters (N 'â• 24)" Chem. Rev., 110, 5023 (2010).

K. E. Riley, J. S. Murray, P. Politzer, M. C. Concha, and P. Hobza, "Br...O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone" J. Chem. Theory Comput., 5, 155-163 (2009).

Department of Chemistry