✦ LIBER ✦

Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular-Mechanical Characterization of the N5 Protonation Step

✍ Scribed by Ferrer, Silvia; Silla, Estanislao; Tuñón, Iñaki; Martí, Sergio; Moliner, Vicent

Book ID: 126297653
Publisher: American Chemical Society
Year: 2003
Tongue: English
Weight: 112 KB
Volume: 107
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp0354898

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Catalytic Mechanism of Dihydrofolate Red

Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular-Mechanical Characterization of Transition State Structure for the Hydride Transfer Step

✍ Castillo, R.; Andrés, J.; Moliner, V. 📂 Article 📅 1999 🏛 American Chemical Society 🌐 English ⚖ 154 KB

Catalytic Mechanism of the Enzyme Papain

Catalytic Mechanism of the Enzyme Papain: Predictions with a Hybrid Quantum Mechanical/Molecular Mechanical Potential

✍ Harrison, Martin J.; Burton, Neil A.; Hillier, Ian H. 📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 415 KB

Molecular dynamics and free energy pertu

Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model

✍ Peter L. Cummins; Jill E. Gready 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 228 KB 👁 2 views

We used molecular dynamics simulation and free energy Ž . perturbation FEP methods to investigate the hydride-ion transfer step in the Ž . mechanism for the nicotinamide adenine dinucleotide phosphate NADPHdependent reduction of a novel substrate by the enzyme dihydrofolate reductase Ž . DHFR . The

The Elusive Oxidant Species of Cytochrom

The Elusive Oxidant Species of Cytochrome P450 Enzymes: Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations

✍ Schöneboom, Jan C.; Lin, Hai; Reuter, Nathalie; Thiel, Walter; Cohen, Shimrit; O 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 250 KB

Quantum mechanical/molecular mechanical

Quantum mechanical/molecular mechanical study of three stationary points along the deacylation step of the catalytic mechanism of elastase

✍ Maya Topf; Péter Várnai; W. Graham Richards 📂 Article 📅 2001 🏛 Springer 🌐 English ⚖ 116 KB

Combined Quantum and Molecular Mechanics

Combined Quantum and Molecular Mechanics (QM/MM) Study of the Ionization State of 8-Methylpterin Substrate Bound to Dihydrofolate Reductase

✍ Cummins, Peter L.; Gready, Jill E. 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 110 KB