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United Atom Force Field for Molecular Dynamics Simulations of 1,4-Polybutadiene Based on Quantum Chemistry Calculations on Model Molecules

โœ Scribed by Smith, Grant D.; Paul, Wolfgang


Book ID
120998923
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
100 KB
Volume
102
Category
Article
ISSN
1089-5639

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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 thirdโ€generation pointโ€charge allโ€atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtaine