Molecular modeling study of dihydrofolate reductase inhibitors. Molecular dynamics simulations, quantum mechanical calculations, and experimental corroboration.

Tosso, Rodrigo D

Molecular modeling study of dihydrofolate reductase inhibitors. Molecular dynamics simulations, quantum mechanical calculations, and experimental corroboration. [electronic resource] - Journal of chemical information and modeling Aug 2013 - 2018-32 p. digital

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

1549-960X

10.1021/ci400178h doi


Electrons
Folic Acid Antagonists--pharmacology
Humans
Molecular Dynamics Simulation
Protein Conformation
Quantum Theory
Reproducibility of Results
Tetrahydrofolate Dehydrogenase--chemistry
Thermodynamics