✦ LIBER ✦

Promoting Vibrations in Human Purine Nucleoside Phosphorylase. A Molecular Dynamics and Hybrid Quantum Mechanical/Molecular Mechanical Study

✍ Scribed by Núñez, Sara; Antoniou, Dimitri; Schramm, Vern L.; Schwartz, Steven D.

Book ID: 120657775
Publisher: American Chemical Society
Year: 2004
Tongue: English
Weight: 219 KB
Volume: 126
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja0457563

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Structure and dynamics of methanol in wa

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

✍ Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 169 KB 👁 2 views

## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cage‐like struct

Characterization of a Catalytic Ligand B

Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations

✍ Xiong, Ying; Lu, Hai-Ting; Li, Yongjian; Yang, Guang-Fu; Zhan, Chang-Guo 📂 Article 📅 2006 🏛 Biophysical Society 🌐 English ⚖ 513 KB

Solvation response in water: a study bas

Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations

✍ Francesca Ingrosso; Alessandro Tani; Jacopo Tomasi 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 356 KB

In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m

The first branching point in porphyrin b

The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase

✍ Eric A. C. Bushnell; Edvin Erdtman; Jorge Llano; Leif A. Eriksson; James W. Gaul 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 805 KB

## Abstract In humans, uroporphyrinogen decarboxylase is intimately involved in the synthesis of heme, where the decarboxylation of the uroporphyrinogen‐III occurs in a single catalytic site. Several variants of the mechanistic proposal exist; however, the exact mechanism is still debated. Thus, us

Reactivity versus steric effects in fluo

Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study

✍ Josep Rayo; Lourdes Muñoz; Gloria Rosell; Bruce D. Hammock; Angel Guerrero; F. J 📂 Article 📅 2010 🏛 Springer-Verlag 🌐 English ⚖ 402 KB

The dynamics of gallamine: A potent neur

The dynamics of gallamine: A potent neuromuscular blocker. A determination by quantum mechanics and molecular dynamics (i) in vacuo studies

✍ José W. Saldanha; Brendan Howlin; Louis Du Toit; Rex A. Palmer 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 508 KB

The potent neuromuscular blocker, gallamine, possesses three chemically eqbivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial st