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MOLECULAR DYNAMICS SIMULATIONS OF BIOMOLECULES: Long-Range Electrostatic Effects

✍ Scribed by Sagui, Celeste; Darden, Thomas A.


Book ID
120376088
Publisher
Annual Reviews
Year
1999
Tongue
English
Weight
209 KB
Volume
28
Category
Article
ISSN
1056-8700

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MOLECULAR DYNAMICS SIMULATIONS OF BIOMOL
✍ Sagui, Celeste; Darden, Thomas A. πŸ“‚ Article πŸ“… 1999 πŸ› Annual Reviews 🌐 English βš– 209 KB

β–ͺ Abstract  Current computer simulations of biomolecules typically make use of classical molecular dynamics methods, as a very large number (tens to hundreds of thousands) of atoms are involved over timescales of many nanoseconds. The methodology for treating short-range bonded and van der Waals int

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The use of a partial charge version of the Ewald sum method to treat long range electrostatic interactions in molecular dynamics simulations of water has been investigated. The orientational structure and energetic properties of the liquid have been studied for several choices of Ewald sum parameter

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Molecular dynamics simulations of pure water employing two different empirical water models have been used to study the effects of different methods for truncation of long-range interactions in molecular mechanics calculations. As has been observed previously in integral equation studies, "shifting"