Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Lucian Chan"'
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-11 (2019)
Abstract Generating low-energy molecular conformers is a key task for many areas of computational chemistry, molecular modeling and cheminformatics. Most current conformer generation methods primarily focus on generating geometrically diverse conform
Externí odkaz:
https://doaj.org/article/bdac2ad431034711afcb83fea6fe8d7d
Publikováno v:
Nature Machine Intelligence. 4:1130-1142
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b4b9fd81da9b76270c58c53eabca001e
https://doi.org/10.1038/s42256-022-00564-7
https://doi.org/10.1038/s42256-022-00564-7
Publikováno v:
Journal of Chemical Theory and Computation. 17:2099-2106
The calculation of the entropy of flexible molecules can be challenging, since the number of possible conformers grows exponentially with molecule size and many low-energy conformers may be thermally accessible. Different methods have been proposed t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65312c7bb96a7ccf25ae763cbb6f231f
https://doi.org/10.1021/acs.jctc.0c01213
https://doi.org/10.1021/acs.jctc.0c01213
Publikováno v:
Journal of Chemical Information and Modeling
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-membe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::058010e7abbeba839aacfcc6bf5eb08e
https://doi.org/10.1021/acs.jcim.0c01144
https://doi.org/10.1021/acs.jcim.0c01144
A key challenge in conformer sampling is finding low-energy conformations with a small number of energy evaluations. We recently demonstrated the Bayesian Optimization Algorithm (BOA) is an effective method for finding the lowest energy conformation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fa9a4aa3f02c28ac23f0a3cb0bf8a37
https://ora.ox.ac.uk/objects/uuid:1fb288b1-9b3e-4381-b8d9-e41f2b22b0c2
https://ora.ox.ac.uk/objects/uuid:1fb288b1-9b3e-4381-b8d9-e41f2b22b0c2
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-11 (2019)
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-11 (2019)
Generating low-energy molecular conformers is a key task for many areas of computational chemistry, molecular modeling and cheminformatics. Most current conformer generation methods primarily focus on generating geometrically diverse conformers rathe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b60e9c9ce72819b841f7c73abc97060
https://pubmed.ncbi.nlm.nih.gov/31115707
https://pubmed.ncbi.nlm.nih.gov/31115707