๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Hydration of superoxide studied by molecular dynamics simulation

โœ Scribed by Jian Shen; Chung F. Wong; J. Andrew McCammon

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
498 KB
Volume
11
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

โœฆ Synopsis

Molecular dynamics was used to study the hydration of superoxide (0 2). The Helmholtz free energy of hydration of 0, was estimated by the thermodynamic integration method. The diffusion of 0, and the water structure around 0 2 were also studied. Two water models were used in the calculations and the results were compared to experiments.

๐Ÿ“œ SIMILAR VOLUMES

Superoxide dismutase: Fluctuations in th
Superoxide dismutase: Fluctuations in the structure and solvation of the active site channel studied by molecular dynamics simulation
โœ Jian Shen; Shankar Subramaniam; Chung F. Wong; J. Andrew Mccammon ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Wiley (John Wiley & Sons) ๐ŸŒ English โš– 609 KB

The molecular dynamics (MD) simulation of superoxide dismutase (SOD) in water is carried out for a total of 23 ps. The simulation system is a 26 A sphere centered at the active site of SOD, including 1602 atoms from SOD and 1761 water molecules. There is no gross deviation from the x-ray structure f

Hydration of an ฮฑ-Helical peptide: compa
Hydration of an ฮฑ-Helical peptide: comparison of theory and molecular dynamics simulation
โœ Angel E. Garcรญa; Gerhard Hummer; Dikeos Mario Soumpasis ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 190 KB

We present a statistical mechanical description of biomolecular hydration that accurately describes the hydrophobic and hydrophilic hydration of a model a-helical peptide. The local density of water molecules around a biomolecule is obtained by means of a potential-of-mean-force (PMF) expansion in t

Structural flexibility of the nucleosome
Structural flexibility of the nucleosome core particle at atomic resolution studied by molecular dynamics simulation
โœ Danilo Roccatano; Andre Barthel; Martin Zacharias ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› Wiley (John Wiley & Sons) ๐ŸŒ English โš– 652 KB

## Abstract Comparative explicit solvent molecular dynamics (MD) simulations have been performed on a complete nucleosome core particle with and without Nโ€terminal histone tails for more than 20 ns. Main purpose of the simulations was to study the dynamics of mobile elements such as histone Nโ€termi