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4Computer-Aided Design of Mechanism-Based Pterin Analogues and MD/FEP Simulations of Their Binding to Dihydrofolate Reductase, Chemistry and Biology of Pteridines and Folates The Effect of Codon 31 on the Relative Affinities for the Binding of Designed 8-Alkyl-Pterins to Dihydrofolate Reductase: A Statistical Perturbation Theory and Molecular Dynamics Simulation Study, Chemistry and Biology of Pteridines and Folates Dihydrofolate reductase, Enzyme Handbook 7 Computer-aided drug design: A free energy perturbation study on the binding of methyl-substituted pterins and N5-deazapterins to dihydrofolate reductase, Journal of Computer-Aided Molecular Design