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Molecular mechanics with fluctuating atomic charges – a new force field with a semi-empirical charge calculation

✍ Scribed by Margit Möllhoff; Ulrich Sternberg


Publisher
Springer-Verlag
Year
2001
Tongue
English
Weight
151 KB
Volume
7
Category
Article
ISSN
1610-2940

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A point-charge force field for molecular
✍ Yong Duan; Chun Wu; Shibasish Chowdhury; Mathew C. Lee; Guoming Xiong; Wei Zhang 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 505 KB

## Abstract Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third‐generation point‐charge all‐atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtaine