Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Nazanin Donyapour"'
Ligand-induced conformational changes form the underpinnings of most essential biomolecular processes, however they are often neglected in screening and design applications, due to the high computational cost of simulating each candidate ligand indiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::817bb9d113dfe0045374f474a8ca89c0
https://doi.org/10.26434/chemrxiv-2022-g7src-v2
https://doi.org/10.26434/chemrxiv-2022-g7src-v2
Ligand-induced conformational changes form the underpinnings of most essential biomolecular processes, however they are often neglected in screening and design applications, due to the high computational cost. We propose a method called “Flexible T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ecd135cacac184f59419b63eb05f9714
https://doi.org/10.26434/chemrxiv-2022-g7src
https://doi.org/10.26434/chemrxiv-2022-g7src
Autor:
Alex Dickson, Nazanin Donyapour
Publikováno v:
Journal of computer-aided molecular design. 35(7)
The prediction of $$\log P$$ values is one part of the statistical assessment of the modeling of proteins and ligands (SAMPL) blind challenges. Here, we use a molecular graph representation method called Geometric Scattering for Graphs (GSG) to trans
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::909fe6bbb433f7d7b6e31d0778d435e3
https://pubmed.ncbi.nlm.nih.gov/34181200
https://pubmed.ncbi.nlm.nih.gov/34181200
Publikováno v:
J Comput Chem
This work examines methods for predicting the partition coefficient (log P) for a dataset of small molecules. Here, we use atomic attributes such as radius and partial charge, which are typically used as force field parameters in classical molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3622e4eaa7c0dba6186a791e738ccb1a
https://pubmed.ncbi.nlm.nih.gov/33786857
https://pubmed.ncbi.nlm.nih.gov/33786857
This work examines methods for predicting the partition coecient (log P) for a dataset of small molecules. Here, we use atomic attributes such as radius and partial charge, which are typically used as forcefield parameters in classical molecular dyna
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3d8d97c4d88b8f7e81efcbe01ce52e3
https://doi.org/10.26434/chemrxiv.13256222
https://doi.org/10.26434/chemrxiv.13256222
Publikováno v:
Biochemical Journal. 475:2257-2269
Signaling molecule phosphatidylinositol 4,5-bisphosphate is produced primarily by phosphatidylinositol 4-phosphate 5-kinase (PIP5K). PIP5K is essential for the development of the human neuronal system, which has been exemplified by a recessive geneti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4efad8038b11880212f2ac6c67db54fb
https://doi.org/10.1042/bcj20180326
https://doi.org/10.1042/bcj20180326
Publikováno v:
The Journal of Chemical Physics
Conventional molecular dynamics simulations are incapable of sampling many important interactions in biomolecular systems due to their high dimensionality and rough energy landscapes. To observe rare events and calculate transition rates in these sys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98fd5013ce2d54bf180fa8926dc59d8f
https://doi.org/10.26434/chemrxiv.7973759.v1
https://doi.org/10.26434/chemrxiv.7973759.v1