𝔖 Bobbio Scriptorium
✦   LIBER   ✦

How Sensitive Are Nanosecond Molecular Dynamics Simulations of Proteins to Changes in the Force Field?

✍ Scribed by Villa, Alessandra; Fan, Hao; Wassenaar, Tsjerk; Mark, Alan E.

Book ID
126876330
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
214 KB
Volume
111
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Extending the treatment of backbone ener
Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
✍ Alexander D. Mackerell Jr.; Michael Feig; Charles L. Brooks III 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 462 KB

## Abstract Computational studies of proteins based on empirical force fields represent a powerful tool to obtain structure–function relationships at an atomic level, and are central in current efforts to solve the protein folding problem. The results from studies applying these tools are, however,

What Far-Infrared Spectra Can Contribute
What Far-Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations
✍ Thorsten Köddermann; Koichi Fumino; Ralf Ludwig; José N. Canongia Lopes; Agílio 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 274 KB

## Abstract **Symbiosis:** Far‐infrared spectra can be used to check the quality of force fields for molecular dynamics simulations of ionic liquids. On the other hand, MD simulations can explain the molecular basis of measured properties for this new liquid material (see picture).magnified image