title: Computer-aided design of mechanism-based pterin analogues and MD/FEP simulations of their binding to dihydrofolate reductase.
abstract: Using a combined theoretical and experimental approach we have been able to predict several chemical properties and the contributions of the many factors which determine the macroscopic binding behaviour of these new mechanism-based compounds with DHFR, and also analyse experimental data to develop structure-activity relationships.
authors.affiliation: Department of Biochemistry, University of Sydney NSW, Australia.
authors.forename: J E
authors.initials: JE
authors.lastname: Gready
authors.forename: P L
authors.initials: PL
authors.lastname: Cummins
authors.forename: P
authors.initials: P
authors.lastname: Wormell
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D007536:Isomerism; D015394:Molecular Structure; D011485:Protein Binding; D011622:Pterins / Q000138:chemical synthesis / Q000737:chemistry / Q000378:metabolism*; D013329:Structure-Activity Relationship; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry* / Q000378:metabolism*; D013816:Thermodynamics
chemical_list: D011622:Pterins; D013762:Tetrahydrofolate Dehydrogenase