๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Overview of some results in my thermodynamics, quantum mechanics, and molecular dynamics simulations research

โœ Scribed by Christopher G. Jesudason

Book ID
108216192
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
688 KB
Volume
71
Category
Article
ISSN
0362-546X

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๐Ÿ“œ SIMILAR VOLUMES

Hybrid molecular dynamics-quantum mechan
Hybrid molecular dynamics-quantum mechanics simulations of solute spectral properties in the condensed phase: Evaluation of simulation parameters
โœ Matthew C. Zwier; Justin M. Shorb; Brent P. Krueger ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 369 KB

## Abstract We have explored the impact of a number of basic simulation parameters on the results of a recently developed hybrid molecular dynamicsโ€quantum mechanics (MDโ€QM) method (Mercer et al., J Phys Chem B 1999, 103, 7720). The method utilizes MD simulations to explore the groundโ€state configu

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
โœ Alexander D. Mackerell Jr.; Michael Feig; Charles L. Brooks III ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 462 KB

## Abstract Computational studies of proteins based on empirical force fields represent a powerful tool to obtain structureโ€“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,