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A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

✍ Scribed by Yong Duan; Chun Wu; Shibasish Chowdhury; Mathew C. Lee; Guoming Xiong; Wei Zhang; Rong Yang; Piotr Cieplak; Ray Luo; Taisung Lee; James Caldwell; Junmei Wang; Peter Kollman


Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
505 KB
Volume
24
Category
Article
ISSN
0192-8651

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## 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

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