The use of animated distance matrix partitioning in the analysis of molecular dynamics data
β Scribed by A.J. Morffew
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 157 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0263-7855
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This paper addresses the automatic update of the Verlet neighbor list for use in molecular dynamics simulations. We investigate the effects of density, temperature, time step, system size and molecular geometry upon the optimum neighbor list radius, update frequency, and timing of an explicitly vect
## Synopsis A cyclic peptide analogue of somatostatin, including the o-aminomethylphenylacetic acid spacer, was studied by the combined use of two-dimensional nmr spectroscopy, distance geometry, and restrained molecular dynamics. Analysis of distances determined from nuclear Overhauser effect (NO