Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Shae-Lynn J. Lahey"'
Publikováno v:
Chemical Science
Drug molecules adopt a range of conformations both in solution and in their protein-bound state. The strain and reduced flexibility of bound drugs can partially counter the intermolecular interactions that drive protein–ligand binding. To make accu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b34bf78e23c99cfc4b69b449589450f9
https://pubmed.ncbi.nlm.nih.gov/34084397
https://pubmed.ncbi.nlm.nih.gov/34084397
Publikováno v:
Journal of chemical information and modeling. 60(12)
Many drug molecules contain biaryl fragments, resulting in a torsional barrier corresponding to rotation around the bond linking the aryls. The potential energy surfaces of these torsions vary significantly because of steric and electronic effects, u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::081902962513d88904fb8dfbdc56e0cf
https://pubmed.ncbi.nlm.nih.gov/33263401
https://pubmed.ncbi.nlm.nih.gov/33263401
Autor:
Daipayan Sarkar, John Vant, Ulrich Kleinekathöfer, Sumit Mittal, Kalyanashis Jana, Christopher N. Rowley, Abhishek Singharoy, Shae-Lynn J. Lahey, Mrinal Shekhar, Barbara H. Munk
Publikováno v:
J Chem Inf Model
Despite significant advances in resolution, the potential for cryo-electron microscopy (EM) to be used in determining the structures of protein-drug complexes remains unrealized. Determination of accurate structures and coordination of bound ligands
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff21d2e4f041762ebceb8f155cfaab38
https://europepmc.org/articles/PMC7311632/
https://europepmc.org/articles/PMC7311632/
Publikováno v:
Chemical Science; 3/7/2020, Vol. 11 Issue 9, p2307-2317, 11p
Publikováno v:
Chemical Science; 3/7/2020, Vol. 11 Issue 9, p2362-2368, 7p