title: Rational design of dental materials using computational chemistry.
abstract: One of our primary research emphases is the rational design of biomaterials. In this effort we apply a combination of theoretical and experimental approaches, both of which contribute directly to the completion of such a project. Computational chemistry has achieved routine status in modern chemical investigations, and the state-of-the-art is briefly summarized. In such a difficult endeavor as the systematic development of biomaterials, computational chemistry is a natural partner for traditional chemists. Herein, we describe several successful applications of this synergy to the design of dental biomaterials. These include reactivity modeling, sensitization, and density. We also report preliminary progress of polymerization volume change experiments on epoxides that have been specifically designed to provide standardized results for computational analysis.
authors.affiliation: Department of Chemistry, University of Missouri-Kansas City, 5110 Rockhill Rd, RHFH 410H, Kansas City, MO 64110, USA. holdera@umkc.edu
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Holder
authors.forename: Kathleen V
authors.initials: KV
authors.lastname: Kilway
mesh_terms: D020650:Combinatorial Chemistry Techniques; D003764:Dental Materials / Q000737:chemistry*; D015195:Drug Design; D048088:Informatics; D008956:Models, Chemical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory
chemical_list: D003764:Dental Materials