Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Oliver J. Melling"'
Publikováno v:
Journal of Computer-Aided Molecular Design. 36:767-779
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb203f0a6c0b327aa077cba077aa7751
https://doi.org/10.1007/s10822-022-00479-w
https://doi.org/10.1007/s10822-022-00479-w
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo
Publikováno v:
Journal of chemical theory and computation, vol 19, iss 3
Water molecules play a key role in many biomolecular systems, particularly when bound at protein-ligand interfaces. However, molecular simulation studies on such systems are hampered by the relatively long time scales over which water exchange betwee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29027c9c09b5a890381f15977f8abb22
https://escholarship.org/uc/item/6dh4436c
https://escholarship.org/uc/item/6dh4436c
Publikováno v:
Journal of computer-aided molecular design. 36(10)
Water plays an important role in mediating protein-ligand interactions. Water rearrangement upon a ligand binding or modification can be very slow and beyond typical timescales used in molecular dynamics (MD) simulations. Thus, inadequate sampling of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e4e119dc702e4cfd9711b616d6f74217
https://pubmed.ncbi.nlm.nih.gov/36198874
https://pubmed.ncbi.nlm.nih.gov/36198874