Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Kiran H. Kanekal"'
Publikováno v:
ACS Central Science, Vol 5, Iss 2, Pp 290-298 (2019)
Externí odkaz:
https://doaj.org/article/38e002ee5edc45039d4a10a8e277f10e
Publikováno v:
ACS Central Science, Vol 5, Iss 2, Pp 290-298 (2019)
ACS Central Science
ACS Central Science
Unraveling the relation between the chemical structure of small drug-like compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pharmaceutical applications. The elucidation of a comprehensive structure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b570c1a7d9bf443c81e3b2595a093c14
https://doaj.org/article/38e002ee5edc45039d4a10a8e277f10e
https://doaj.org/article/38e002ee5edc45039d4a10a8e277f10e
Autor:
Tristan Bereau, Kiran H. Kanekal
Publikováno v:
The Journal of Chemical Physics
Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. The use of a chemically transferable coarse-grained model enables different molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caad9f74204b3ce5194635786460a0e8
https://hdl.handle.net/21.11116/0000-0004-F60D-921.11116/0000-0004-F60B-B
https://hdl.handle.net/21.11116/0000-0004-F60D-921.11116/0000-0004-F60B-B
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of the inserti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99711585d491b43afe85a8467cfb3ec0
http://arxiv.org/abs/1706.02616
http://arxiv.org/abs/1706.02616
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 73:C1353-C1353
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a3fae649fa5ba5ff4d13ce671ef1b6f
https://doi.org/10.1107/s2053273317082225
https://doi.org/10.1107/s2053273317082225
Publikováno v:
Biophysical Journal. 112:140a
The number of small organic molecules is overwhelmingly large--so large, that most of it remains unexplored. Computer simulations offer an appealing framework to probe many of these compounds without the need to synthesize them in the laboratory. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c41c590f1bfe44ac25efcdf3498cbd9e
https://doi.org/10.1016/j.bpj.2016.11.773
https://doi.org/10.1016/j.bpj.2016.11.773