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Journal article

Understanding ring puckering in small molecules and cyclic peptides

Abstract:

The geometry of a molecule plays a significant role in determining its physical and chemical properties. Despite its importance, there are relatively few studies on ring puckering and conformations, often focused on small cycloalkanes, 5- and 6-membered carbohydrate rings, and specific macrocycle families. We lack a general understanding of the puckering preferences of medium-sized rings and macrocycles. To address this, we provide an extensive conformational analysis of a diverse set of ring...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jcim.0c01144

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Statistics
Role:
Author
ORCID:
0000-0002-1223-0431
More by this author
Role:
Author
ORCID:
0000-0002-1757-1980
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Statistics
Role:
Author
ORCID:
0000-0003-1731-8405
Publisher:
American Chemical Society
Journal:
Journal of Chemical Information and Modeling More from this journal
Volume:
61
Issue:
2
Pages:
743–755
Publication date:
2021-02-05
Acceptance date:
2021-01-20
DOI:
EISSN:
1549-960X
ISSN:
1549-9596
Language:
English
Keywords:
Pubs id:
1135187
Local pid:
pubs:1135187
Deposit date:
2020-10-30

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