Computer Simulation of Aqueous Biomolecular Systems
| Autor: | P. L. Howell, F. Vovelle, Julia M. Goodfellow, J. L. Finney |
|---|---|
| Rok vydání: | 1985 |
| Předmět: |
Aqueous solution
Macromolecular Substances Chemistry Water Experimental data Sampling (statistics) General Medicine Condensed Matter::Soft Condensed Matter Structural Biology Simple (abstract algebra) Electrochemistry Solvents Thermodynamics Computer Simulation Biological system Monte Carlo Method Molecular Biology Large size Hydrogen Macromolecule |
| Zdroj: | Journal of Biomolecular Structure and Dynamics. 3:599-622 |
| ISSN: | 1538-0254 0739-1102 |
| DOI: | 10.1080/07391102.1985.10508447 |
| Popis: | Computer simulation techniques are increasingly being used to predict structural and thermodynamic properties of large heterogeneous macromolecule and solvent assemblies. We discuss, with examples from our own studies, some problems we and others have experienced in using these techniques, which were originally devised for simple liquids. In particular, we consider the problems which arise from the large size and heterogeneity of macromolecule water systems, comparisons with experimental data and equilibration and sampling procedures. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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