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1.
QM/MM and SCRF studies of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase: existence of a low-barrier hydrogen bond.
J Mol Graph Model
; 18(1): 42-9, 2000 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-10935206
2.
Computer-aided design of mechanism-based pterin analogues and MD/FEP simulations of their binding to dihydrofolate reductase.
Adv Exp Med Biol
; 338: 487-92, 1993.
Artículo
en Inglés
| MEDLINE | ID: mdl-8304164
3.
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.
Adv Exp Med Biol
; 338: 511-4, 1993.
Artículo
en Inglés
| MEDLINE | ID: mdl-8304169
4.
Novel mechanism-based substrates of dihydrofolate reductase and the thermodynamics of ligand binding: a comparison of theory and experiment for 8-methylpterin and 6,8-dimethylpterin.
Proteins
; 15(4): 426-35, 1993 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-8460112
5.
Computer-aided drug design: a free energy perturbation study on the binding of methyl-substituted pterins and N5-deazapterins to dihydrofolate reductase.
J Comput Aided Mol Des
; 7(5): 535-55, 1993 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-8294945
6.
Energetically most likely substrate and active-site protonation sites and pathways in the catalytic mechanism of dihydrofolate reductase.
J Am Chem Soc
; 123(15): 3418-28, 2001 Apr 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-11472112
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