Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Katarzyna Bernacki"'
Publikováno v:
BMC Health Services Research, Vol 21, Iss 1, Pp 1-9 (2021)
Abstract Background COVID-19 has dramatically changed how healthcare is delivered and experienced. Methods One-on-one interviews and a virtual ethnographic roundtable were conducted among 45 patients, caregivers, and healthcare professionals (HCPs) i
Externí odkaz:
https://doaj.org/article/07d9f5057d6e464e9c45694b3d5e486f
Publikováno v:
SLAS Discovery. 10:675-681
Motivated by their participation in the McMaster Data-Mining and Docking Competition, the authors developed 2 new computational technologies and applied them to docking against Escherichia coli dihydrofolate reductase: a receptor preparation procedur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de66ec453de3aa514784ae8b020cdfba
https://doi.org/10.1177/1087057105281220
https://doi.org/10.1177/1087057105281220
Publikováno v:
The Journal of Physical Chemistry B. 109:5249-5258
The atomic-level mechanisms of protein regulation by post-translational phosphorylation remain poorly understood, except in a few well-studied systems. Molecular mechanics simulations can in principle be used to help understand and predict the effect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d3b7fdf5fc81f9930b735ca7e5895ac
https://doi.org/10.1021/jp046333q
https://doi.org/10.1021/jp046333q
Publikováno v:
The Journal of Chemical Physics. 117:8203-8207
We propose a sampling scheme to reduce the CPU time for Monte Carlo simulations of atomic systems. Our method is based on the separation of the potential energy into parts that are expected to vary at different rates as a function of coordinates. We
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eec7d585f3ac3b3c141ae1e2ee3ab193
https://doi.org/10.1063/1.1512645
https://doi.org/10.1063/1.1512645
Publikováno v:
Physical chemistry chemical physics : PCCP. 8(44)
Ligand binding affinity prediction is one of the most important applications of computational chemistry. However, accurately ranking compounds with respect to their estimated binding affinities to a biomolecular target remains highly challenging. We
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c1d3641cd479dd929ad433a2f839a9d
https://pubmed.ncbi.nlm.nih.gov/17203140
https://pubmed.ncbi.nlm.nih.gov/17203140
Publikováno v:
Biochemistry. 44(6)
We have developed a virtual ligand screening method designed to help assign enzymatic function for alpha-beta barrel proteins. We dock a library of approximately 19,000 known metabolites against the active site and attempt to identify the relevant su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df3f0103d397de564d59ecb424279e49
https://pubmed.ncbi.nlm.nih.gov/15697231
https://pubmed.ncbi.nlm.nih.gov/15697231
Publikováno v:
The Journal of chemical physics. 121(1)
Recently, we have proposed an efficient scheme for Monte Carlo simulations, the multiple “time step” Monte Carlo (MTS-MC) [J. Chem. Phys. 117, 8203 (2002)] based on the separation of the potential interactions into two additive parts. In this pap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa15b0c9f7564d6e78b22455cafd5e77
https://pubmed.ncbi.nlm.nih.gov/15260521
https://pubmed.ncbi.nlm.nih.gov/15260521
Autor:
Katarzyna Bernacki
Publikováno v:
Journal of Biomolecular Screening; Oct2005, Vol. 10 Issue 7, p675-681, 7p