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  Configurational space of biological macromolecules as seen by semi-empirical force fields: inherent problems for molecular design and strategies to solve them by means of hierarchical force fields

Von Kitzing, E., & Schmitt, E. (1995). Configurational space of biological macromolecules as seen by semi-empirical force fields: inherent problems for molecular design and strategies to solve them by means of hierarchical force fields. Journal of Molecular Structure (Theochem), 336(2-3), 245-259. doi:10.1016/0166-1280(94)04080-C.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-5D5D-D Version Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-5D5E-B
Genre: Journal Article
Alternative Title : Configurational space of biological macromolecules as seen by semi-empirical force fields: inherent problems for molecular design and strategies to solve them by means of hierarchical force fields

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Von Kitzing, Eberhard1, Author           
Schmitt, E., Author
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1Department of Cell Physiology, Max Planck Institute for Medical Research, Max Planck Society, ou_1497701              

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 Abstract: Atomic force fields have become valuable tools for studying biophysical properties of biological macromolecules. “Realistic” simulations require increasingly large systems (e.g. to include a sufficient amount of water molecules) and long time scales (e.g. to study protein folding). An important step toward large-scale simulations consists of distinguishing between biologically relevant and irrelevant motions of the molecular system. This paper reviews heuristic as well as rigid approaches to reduce the demands on computer resources. It also presents recent progress in building up hierarchically structured modular molecular force fields. The techniques involved include domain decomposition methods and expansion of energy approximations using radial functions, splines and wavelets.

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Language(s): eng - English
 Dates: 1994-09-231994-10-291995-06-30
 Publication Status: Issued
 Pages: 15
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 666699
Other: 4205
DOI: 10.1016/0166-1280(94)04080-C
URI: http://www.sciencedirect.com/science/article/pii/016612809404080C
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Title: Journal of Molecular Structure (Theochem)
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 336 (2-3) Sequence Number: - Start / End Page: 245 - 259 Identifier: ISSN: 0166-1280
CoNE: https://pure.mpg.de/cone/journals/resource/954925482628