Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering
نویسندگان
چکیده
منابع مشابه
Conformational isomers of linear rotaxanes.
We examine a simple model of rotaxane structure, with 3 asymmetric rings interacting via repulsive power-law forces. This interlocked molecule exhibits conformational isomerisation which is different from that of molecules whose connectedness is through covalent bonds. The rings are free to translate along and rotate around the axle, and hence weak interaction forces between the rings can lead ...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2021
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.0c01387