✦ LIBER ✦

Molecular dynamics simulations of biomembrane models

✍ Scribed by G. Vergoten

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 119 KB
Volume: 4
Category: Article
ISSN: 1075-4261
DOI: 10.1002/(sici)1520-6343(1998)4:5+<s41::aid-bspy5>3.0.co;2-g

No coin nor oath required. For personal study only.

✦ Synopsis

A molecular force field dedicated to molecular dynamics simulation of biomembranes was developed. It was parameterized on model compounds related to phospholipids and was able to reproduce at the same time structures, energies, and vibrational spectra. Cross terms in the potential energy function were introduced by solving the redundancy problem among internal coordinates. This force field was used in the 400-ps molecular dynamics simulation of a hydrated bilayer in the gel and liquid crystal phases. The conformational properties of the polar head groups were in particular agreement with the experimental observations using Raman scattering.

📜 SIMILAR VOLUMES

Molecular dynamics simulations of xDNA

✍ Mathew K. Varghese; Renjith Thomas; N. V. Unnikrishnan; C. Sudarsanakumar 📂 Article 📅 2009 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 394 KB

Editorial on molecular dynamics simulati

Editorial on molecular dynamics simulations

✍ Eaton E. Lattman 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 25 KB

First-principles molecular dynamics simu

First-principles molecular dynamics simulations of models for the myoglobin active center

✍ Carme Rovira; Michele Parrinello 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 306 KB 👁 2 views

Molecular dynamics simulations of β-hair

Molecular dynamics simulations of β-hairpin folding

✍ Hongwu Wang; Judith Varady; Lily Ng; Shen-Shu Sung 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 252 KB

Molecular dynamics simulations of ␤-hairpin folding have been carried out with a solvent-referenced potential at 274 K. The model peptide V 4 D PGV 4 formed stable ␤-hairpin conformations and the ␤-hairpin ratio calculated by the DSSP algorithm was about 56% in the 50-ns simulation. Folding into ␤-h

Molecular dynamics simulations of HPr un

Molecular dynamics simulations of HPr under hydrostatic pressure

✍ Muriel Canalia; Thérèse E. Malliavin 📂 Article 📅 2004 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 381 KB

## Abstract The histidine‐containing protein (HPr) plays an important role in the phosphotransferase system (PTS). The deformations induced on the protein structure at high hydrostatic pressure values (4, 50, 100, 150, and 200 MPa) were previously (H. Kalbitzer, A. Görler, H. Li, P. Dubovskii, A. H

Molecular dynamics simulation studies of

Molecular dynamics simulation studies of liquid acetonitrile: New six-site model

✍ Xavier Grabuleda; Carlos Jaime; Peter A. Kollman 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 252 KB 👁 2 views