Validation of the GROMOS force-field parameter set 45Alpha3 against nuclear magnetic resonance data of hen egg lysozyme.

Journal article

The quality of molecular dynamics (MD) simulations of proteins depends critically on the biomolecular force field that is used. Such force fields are defined by force-field parameter sets, which are generally determined and improved through calibration of properties of small molecules against experimental or theoretical data. By application to large molecules such as proteins, a new force-field parameter set can be validated. We report two 3.5 ns molecular dynamics simulations of hen egg whit...

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Authors: Soares, T; Daura, X; Oostenbrink, C; Smith, L; van Gunsteren, W

• Publication status: Published
• Journal: Journal of biomolecular NMR
• Volume: 30
• Issue: 4
• Pages: 407-422
• Publication date: 2004-12-01
• DOI: 10.1007/s10858-004-5430-1
• EISSN: 1573-5001
• ISSN: 0925-2738
• Language: English
• Keywords: Models, Molecular; Crystallography, X-Ray; Nitrogen Isotopes; Nuclear Magnetic Resonance, Biomolecular; Chickens; Reproducibility of Results; Muramidase; Protons; Animals