✦ LIBER ✦

Molecular Mechanics and Comparison of Force Fields

✍ Scribed by Tommy Liljefors; Klaus Gundertofte; Per-Ola Norrby; Ingrid Pettersson

Publisher: John Wiley and Sons
Year: 2004
Weight: 49 KB
Volume: 35
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.200428296

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Free energies of hydration from thermody

Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy

✍ Helms, Volkhard; Wade, Rebecca C. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 283 KB 👁 3 views

Four commonly used molecular mechanics force fields, CHARMM22, OPLS, CVFF, and GROMOS87, are compared for their ability to reproduce experimental Ž . Ž . free energies of hydration ⌬G from molecular dynamics MD simulations hydr for a set of small nonpolar and polar organic molecules: propane, cyclop

Molecular Mechanics Force Field Developm

Molecular Mechanics Force Field Development and Applications

✍ Pat Metthe Todebush; J. Phillip Bowen 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 55 KB

A molecular mechanics force field for NA

A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides

✍ Pavelites, Joseph J.; Gao, Jiali; Bash, Paul A.; Mackerell, Alexander D. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 453 KB

## Ž q . Empirical force field parameters for nicotinamide NIC and 1,4-Ž . dihydronicotinamide NICH were developed for use in modeling of the Ž q . coenzymes nicotinamide adenine dinucleotide NAD and NAD hydride Ž . NADH . The parametrization follows the methodology used in the development of the

Molecular mechanics (MM4) force field de

Molecular mechanics (MM4) force field development for phosphine and its alkyl derivatives

✍ Patricia Metthe Todebush; Guyan Liang; J. Phillip Bowen 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB

Internal coordinate modeling of DNA: For

Internal coordinate modeling of DNA: Force field comparisons

✍ Flatters, Delphine; Zakrzewska, Krystyna; Lavery, Richard 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 274 KB

The Jumna internal coordinate program for modeling nucleic acids was extended to include the force field developed for the Amber program. This forms a bridge between internal and Cartesian coordinate modeling approaches. Using the extensive conformational mapping and substate search facilities avail

Molecular Modeling of Inorganic Compound

Molecular Modeling of Inorganic Compounds || Appendix 3: Software and Force Fields

✍ Comba, Peter; Hambley, Trevor W.; Martin, Bodo 📂 Article 📅 2009 🏛 Wiley-VCH Verlag GmbH & Co. KGaA 🌐 German ⚖ 31 KB 👁 2 views

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest