Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Baris O. Aydintug"'
Publikováno v:
Frontiers in Chemistry, Vol 6 (2018)
We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl− ion migration through the transmembrane domain of a prototypical E. coli CLC Cl−/H+ antiporter by employing combined quantum-mechanical (QM) and molecular-mech
Externí odkaz:
https://doaj.org/article/12d1a772a4f04c77adb037142be13ed2
Publikováno v:
Journal of chemical theory and computation. 15(2)
Adaptive quantum-mechanics/molecular-mechanics (QM/MM) dynamics simulations feature on-the-fly reclassification of atoms as QM or MM continuously and smoothly as trajectories are propagated. This allows one to use small, mobile QM subsystems, the con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aaa0f68968b938b4daf7d35500ac9c5b
https://pubmed.ncbi.nlm.nih.gov/30642175
https://pubmed.ncbi.nlm.nih.gov/30642175
Publikováno v:
Chemical Physics Letters. 762:138123
The CLCF F–/H+ antiporters can quickly reduce the intracellular F– concentration in the bacterial cells where these proteins are expressed. However, their operating mechanisms remain unclear. Here, we report the first computational study of the a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c63129ddc96296717e0ce5f4e54117f
https://doi.org/10.1016/j.cplett.2020.138123
https://doi.org/10.1016/j.cplett.2020.138123
Autor:
Baris O. Aydintug
Publikováno v:
Biophysical Journal. 118:300a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa2bc550453faf78f5af8cd07c92337c
https://doi.org/10.1016/j.bpj.2019.11.1699
https://doi.org/10.1016/j.bpj.2019.11.1699
Publikováno v:
Biophysical Journal. 116:432a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a159588729e1ba167fa94553c648852e
https://doi.org/10.1016/j.bpj.2018.11.2327
https://doi.org/10.1016/j.bpj.2018.11.2327