Computation of affinity and selectivity: Binding of 2, 4-diaminopteridine and 2, 4-diaminoquinazoline inhibitors to dihydrofolate reductases

Abstract

Binding energy calculations for complexes of mutant and wild-type human dihydrofolate reductases with 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors are reported. Quantitative insight into binding energetics of these molecules is obtained from calculations based on force field energy evaluation and thermal sampling by molecular dynamics… (More)
DOI: 10.1023/A:1007929626986

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