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Implementation of the Humpty Dumpty Falls Scale: A Quality-Improvement Project

✍ Scribed by Rouse, Melissa D.; Close, Jackie; Prante, Cathy; Boyd, Stephanie


Book ID
125465424
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
998 KB
Volume
40
Category
Article
ISSN
1527-2966

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## Abstract Two new charge‐scaling methods for efficient modeling of the solvated macromolecular environment in hybrid QM/MM calculations of biological reactions are presented. The methods are extensions of the variational electrostatic projection (VEP) method, and allows a subset of atomic charges