Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Stefan J. Zasada"'
Autor:
Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha
Publikováno v:
BMC Bioinformatics, Vol 19, Iss S18, Pp 33-45 (2018)
Abstract Background Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing
Externí odkaz:
https://doaj.org/article/ed23a44c1e604c5da2d52bdae461bfe1
Publikováno v:
Interface Focus
A central quantity of interest in molecular biology and medicine is the free energy of binding of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding affinity had been widely regarded as out of reach of theoret
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ba4441719d8f1050657b923e29ff065
https://pubmed.ncbi.nlm.nih.gov/33178418
https://pubmed.ncbi.nlm.nih.gov/33178418
Publikováno v:
Interface Focus
In recent years, it has become possible to calculate binding affinities of compounds bound to proteins via rapid, accurate, precise and reproducible free energy calculations. This is imperative in drug discovery as well as personalized medicine. This
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19468243b88d9c331dd4fb3fffb11132
https://doi.org/10.1098/rsfs.2019.0133
https://doi.org/10.1098/rsfs.2019.0133
Autor:
Vivek Balasubramanian, Shantenu Jha, Shunzhou Wan, David W. Wright, Matteo Turilli, Peter V. Coveney, Jumana Dakka, Kristof Farkas-Pall, Stefan J. Zasada
Publikováno v:
CCGrid
The efficacy of drug treatments depends on how tightly small molecules bind to their target proteins. Quantifying the strength of these interactions (the so called 'binding affinity') is a grand challenge of computational chemistry, surmounting which
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f0f70289a7e711844a109efdbf1bc2f1
https://doi.org/10.1109/ccgrid.2018.00005
https://doi.org/10.1109/ccgrid.2018.00005
Publikováno v:
Journal of Chemical Theory and Computation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::eae0539db97975be7e0592f0791bfb01
Autor:
Marian Bubak, Daniel Harezlak, Eryk Ciepiela, Stefan J. Zasada, Grzegorz Dyk, James J. Suter, Peter V. Coveney, Derek Groen, Tomasz Gubała, Maciej Pawlik, Katarzyna Rycerz
Publikováno v:
ICCS
Procedia Computer Science
Procedia Computer Science
We present a reusable solution that supports users in combining single-scale models to create a multiscale application. Our approach applies several multiscale programming tools to allow users to compose multiscale applications using a graphical inte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49d4e931a967c61b636a3e79bd891fb7
Autor:
Shunzhou, Wan, Agastya P, Bhati, Stefan J, Zasada, Ian, Wall, Darren, Green, Paul, Bamborough, Peter V, Coveney
Publikováno v:
Journal of Chemical Theory and Computation
Binding free energies of bromodomain inhibitors are calculated with recently formulated approaches, namely ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced samp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b92432c03db5f48443337827d4bc958b
https://pubmed.ncbi.nlm.nih.gov/28005370
https://pubmed.ncbi.nlm.nih.gov/28005370
Autor:
Derek Groen, Agastya P. Bhati, James Suter, James Hetherington, Stefan J. Zasada, Peter V. Coveney
Publikováno v:
Computer Physics Communications
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::d74316dcb7f5204f5cb9e828233c4668
Publikováno v:
Current Analytical Chemistry. 8:91-115
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b0797f4e2fc9b58c9e57f4177cf6f43
https://doi.org/10.2174/157341112798472206
https://doi.org/10.2174/157341112798472206
Publikováno v:
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 369:3413-3428
Usability is an all too often neglected aspect of grid computing, although it is one of the principal factors militating against the widespread uptake of distributed computing. Many resource providers on a grid infrastructure deploy a standard middle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1eee5ade9628a03822b25c2f91ca10c4
https://doi.org/10.1098/rsta.2011.0131
https://doi.org/10.1098/rsta.2011.0131