Inorganic and bioinorganic molecular mechanics modeling: the problem of the force field parameterization
A short account of the fundamental principles of molecular mechanics modeling of inorganic compounds, based on recent review articles, is followed by a review of methods for the tuning and validation of force fields. As a case study we then concentrate on recent developments in the modeling of blue...
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| Main Authors: | , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
2003
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| In: |
Coordination chemistry reviews
Year: 2003, Volume: 238/239, Pages: 9-20 |
| ISSN: | 0010-8545 |
| DOI: | 10.1016/S0010-8545(02)00286-2 |
| Online Access: | Verlag, Pay-per-use, Volltext: http://dx.doi.org/10.1016/S0010-8545(02)00286-2 Verlag, Pay-per-use, Volltext: http://www.sciencedirect.com/science/article/pii/S0010854502002862 
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| Author Notes: | Peter Comba, Rainer Remenyi |
MARC
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| 520 | |a A short account of the fundamental principles of molecular mechanics modeling of inorganic compounds, based on recent review articles, is followed by a review of methods for the tuning and validation of force fields. As a case study we then concentrate on recent developments in the modeling of blue copper proteins. Advantages and limitations of purely quantum mechanical methods, QM/MM approaches and empirical force field calculations, as well as the problem of the validation of the results are discussed in detail. | ||
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