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Kernel Density Estimation Applied to Bond Length, Bond Angle, and Torsion Angle Distributions

✍ Scribed by McCabe, Patrick; Korb, Oliver; Cole, Jason


Book ID
121770073
Publisher
American Chemical Society
Year
2014
Tongue
English
Weight
298 KB
Volume
54
Category
Article
ISSN
0095-2338

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To secure a broad utilization of molecular mechanics in medicinal Ε½ . chemistry appropriate parameters e.g., reference values and force constants are required to describe correctly all possible atomic interactions. For this purpose parameters for bond lengths and bond angles were derived for some he