Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Ian M, Kenney"'
Autor:
Ian M. Kenney, Oliver Beckstein
Publikováno v:
Biophysical Reports, Vol 3, Iss 3, Pp 100120- (2023)
Kinetic and thermodynamic models of biological systems are commonly used to connect microscopic features to system function in a bottom-up multiscale approach. The parameters of such models—free energy differences for equilibrium properties and in
Externí odkaz:
https://doaj.org/article/f213fad499ca457c9ca0e3427c32f864
Autor:
Iven Winkelmann, Povilas Uzdavinys, Ian M. Kenney, Joseph Brock, Pascal F. Meier, Lina-Marie Wagner, Florian Gabriel, Sukkyeong Jung, Rei Matsuoka, Christoph von Ballmoos, Oliver Beckstein, David Drew
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-12 (2022)
By determining the crystal structure of the Na + /H + antiporter NhaA at active pH, the authors show how substrate accessibility to the ion-binding site can be controlled by pH sensitive switch located on the cytoplasmic surface.
Externí odkaz:
https://doaj.org/article/d75c94092f084db7b84a655abf5cc842
Publikováno v:
Biophysical Journal. 122:530a
Publikováno v:
Biophysical Journal. 122:33a
Autor:
Iven, Winkelmann, Povilas, Uzdavinys, Ian M, Kenney, Joseph, Brock, Pascal F, Meier, Lina-Marie, Wagner, Florian, Gabriel, Sukkyeong, Jung, Rei, Matsuoka, Christoph, von Ballmoos, Oliver, Beckstein, David, Drew
Publikováno v:
Nature communications. 13(1)
The strict exchange of protons for sodium ions across cell membranes by Na
Publikováno v:
Biophysical Journal. 120:269a
Autor:
Chenou Zhang, Oliver Beckstein, Ian M. Kenney, Fiona B. Naughton, David L. Dotson, Shujie Fan, Rick Sexton
Publikováno v:
Biophysical Journal. 118:19a
Publikováno v:
Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design, Springer Verlag, 2018, 32 (10), pp.1203-1216. ⟨10.1007/s10822-018-0138-6⟩
Journal of Computer-Aided Molecular Design, Springer Verlag, 2018, 32 (10), pp.1203-1216. ⟨10.1007/s10822-018-0138-6⟩
International audience; Macroscopic pKa values were calculated for all compounds in the SAMPL6 blind prediction challenge, based on quantum chemical calculations with a continuum solvation model and a linear correction derived from a small training s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cdd5fc05feef46410d030618fdb61fe
https://europepmc.org/articles/PMC6240492/
https://europepmc.org/articles/PMC6240492/
Publikováno v:
Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design, Springer Verlag, 2016, 30 (11), pp.1045-1058. ⟨10.1007/s10822-016-9949-5⟩
Journal of Computer-Aided Molecular Design, Springer Verlag, 2016, 30 (11), pp.1045-1058. ⟨10.1007/s10822-016-9949-5⟩
International audience; All-atom molecular dynamics (MD) simulations were used to predict water-cyclohexane distribution coefficients D cw of a range of small molecules as part of the SAMPL5 blind prediction challenge. Molecules were parameterized wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23867e6d0cc09357ab3750f7f744b534
https://hal.archives-ouvertes.fr/hal-02377129
https://hal.archives-ouvertes.fr/hal-02377129
Autor:
Jan Domański, Sean L. Seyler, David L. Dotson, Sébastien Buchoux, Max Linke, Richard Gowers, Manuel N. Melo, Ian M. Kenney, Jonathan Barnoud, Oliver Beckstein, Tyler Reddy
Publikováno v:
Proceedings of the Python in Science Conference.