���ִ��˰�appԼ��

Expertise

Physical Chemistry

Teaching

Dr. Bruce teaches primarily General Chemistry and Physical Chemistry. She has published in the Journal of Chemical Education and is currently the Chair of the American Chemical Society Exams Institute Physical Chemistry Exam Committee.

Research

The Bruce lab studies how molecules interact with each other when they are not chemically bonded. These non-bonding interactions are important in applications as varied as drug interactions and cell phone batteries. Current students are studying how shape and charge of small molecules impact their interactions with proteins and DNA using computational chemistry techniques to develop models to explain these phenomena.  

Dr. Bruce is a member of the . Students in the group may have the opportunity to present their work at local, regional, and national meetings as well as being co-authors on peer-reviewed journal articles.

Recent Publications

“Factors affecting the number and type of student research products for chemistry and physics students at primarily undergraduate institutions: a case study” Birgit Mellis, Patricia Soto, Chrystal D. Bruce, Graciela Lacueva, Anne M. Wilson, Rasitha Jayasekare.�� PLOS One.��2018.

“Molecular dynamics simulations of apo and holo forms of fatty acid binding protein 5 and cellular retinoic acid binding protein II reveal highly mobile protein, retinoic acid ligand, and water molecules” Nathanael H. Hunter*, Blair C. Bakula*, Chrystal D. Bruce. Journal of Biomolecular Structure and Dynamics, 2017, online.

“AxaHx, A Novel Fluorescent, DNA Minor Groove and G. C. Recognition Element: Synthesis and DNA Binding Properties of a p-anisyl-4-aza-benzimidazole-pyrrole-imidazole (azaHx-PI) polyamide.”  Satam, Vijay, Balaji Babu, Pravin Patil, Kimberly A. Brien, Kevin Olson, Mia Savagian, Megan Lee, Andrew Mepham, Laura Beth Jobe*, John P. Bingham, Luke Pett, Shuo Wang, Maddi Ferrara*, Chrystal D. Bruce, W. David Wilson, Moses Lee, John A. Hartley, and Konstantinos Kiakos.  Bioorganic & Medicinal Chemistry Letters, 2015, 3681-85.  

“Dynamic hydrogen bonding and DNA flexibility in minor groove binders: molecular dynamics simulation of the polyamide f-ImPyIm bound to the Mlu1 (MCB) sequence 5′-ACGCGT-3′ in 2:1 motif” Chrystal D. Bruce, Maddi M. Ferrara*, Julie L. Manka*, Zachary S. Davis*, and Janna Register*. J Mol Recog., 2015,28, 325-337.

*Undergraduate students

Recent Presentations

“Molecular dynamics simulations of intracellular lipid binding proteins: Insights into ligand binding and water dynamics,” 255th  National Meeting of the American Chemical Society, New Orleans, LA, March 2018

“Lessons learned from dancing molecules: Using molecular dynamics simulations to understand small molecule – protein binding” Colloquium, Case Western Reserve University, September 2017

“Characterization of the binding pocket of FABP5 by docking studies and molecular dynamics simulations of ligands discovered by high throughput screening” at the 252nd ACS National Meeting & Exposition, Philadelphia, PA, August 2016

Recent National Meeting Presentations by Students

“Molecular Dynamics Simulations of FABP5 with Pyrrole and Thiophene-substituted Long Chain Fatty Acid Ligands,” 17th MERCURY Conference on Undergraduate Computational Chemistry, Furman University, Greenville, SC, July 2018 Student: Peter Koetting

“Analysis of Thiophene- and Pyrrole- Substituted Fatty Acids in FABP5 by Molecular Dynamics Simulations”  16th MERCURY Conference on Undergraduate Computational Chemistry, Furman University, Greenville, SC, July 2017  Student: Emily Ellis

“Interaction Simulations of Fatty Acid Binding Protein 5 with Fatty Acid Substituted Ligands” 15th MERCURY Conference on Undergraduate Computational Chemistry, Bucknell University, Lewisberg, PA, July 2016  Student: Blair Bakula

“Molecular dynamics simulations of a series of experimentally active ligands bound to fatty acid binding protein 5” 252nd ACS National Meeting & Exposition, Philadelphia, PA, August 2016 Student: Brendan Brown

“Molecular dynamics studies of the binding of retinoic acid to the transport protein CRABP-II” 252nd ACS National Meeting & Exposition, Philadelphia, PA, August 2016 Student: Nathanael Hunter

“Molecular Dynamics Studies of Retinoid Ligands in the Fatty Acid Binding Protein FABP5 as a Potential Cancer Therapy” 14th MERCURY Conference on Undergraduate Computational Chemistry, Bucknell University, Lewisberg, PA, July 2015 Student: Nathanael Hunter