𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations

✍ Scribed by Matteo Dal Peraro; Paolo Ruggerone; Simone Raugei; Francesco Luigi Gervasio; Paolo Carloni


Book ID
113883156
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
660 KB
Volume
17
Category
Article
ISSN
0959-440X

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Investigating Alanine–Silica Interaction
✍ Marco Nonella; Stefan Seeger 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 673 KB

## Abstract In our attempts to achieve a detailed understanding of protein–silica interactions at an atomic level we have, as a first step, simulated a small system consisting of one alanine in different protonation states, and a hydroxylated silica surface, using a first‐principles molecular‐dynam

Hydrogen in crystalline and amorphous si
✍ F. Buda; G.L. Chiarotti; R. Car; M. Parrinello 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 520 KB

Structural and dynamical properties of hydrogen in crystalline and amorphous silicon are analyzed by ab initio molecular dynamics simulations. In the crystalline casc we focus mainly on the diffusion process of an isolated positively charged hydrogen impurity at high temperature, finding important d