Discretizing Three‐Dimensional Oxygen Gradients to Modulate and Investigate Cellular Processes

Autor: Michael R. Blatchley, Franklyn Hall, Dimitris Ntekoumes, Hyunwoo Cho, Vidur Kailash, Rafael Vazquez‐Duhalt, Sharon Gerecht

Publikováno v: Advanced Science, Vol 8, Iss 14, Pp n/a-n/a (2021)

Abstract With the increased realization of the effect of oxygen (O2) deprivation (hypoxia) on cellular processes, recent efforts have focused on the development of engineered systems to control O2 concentrations and establish biomimetic O2 gradients

Externí odkaz: https://doaj.org/article/a784574896a54252887b1a791753c4c6

Discretizing Three‐Dimensional Oxygen Gradients to Modulate and Investigate Cellular Processes

Autor: Sharon Gerecht, Rafael Vazquez-Duhalt, Michael R. Blatchley, Dimitris Ntekoumes, Hyunwoo Cho, Franklyn Hall, Vidur Kailash

Publikováno v: Advanced Science
Advanced Science, Vol 8, Iss 14, Pp n/a-n/a (2021)

With the increased realization of the effect of oxygen (O2) deprivation (hypoxia) on cellular processes, recent efforts have focused on the development of engineered systems to control O2 concentrations and establish biomimetic O2 gradients to study

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4123044af149d75a61e02d097760237
http://europepmc.org/articles/PMC8292886

The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations

Autor: Niel M. Henriksen, Bert L. de Groot, Alex Dickson, Michail Papadourakis, John D. Chodera, Stefano Bosisio, Zoe Cournia, Michael K. Gilson, Dimitris Ntekoumes, Travis Jensen, Vytautas Gapsys, Andrea Rizzi, Michael R. Shirts, David R. Slochower, David L. Mobley, Matteo Aldeghi, Julien Michel

Publikováno v: Journal of Computer-Aided Molecular Design
Journal of computer-aided molecular design, vol 34, iss 5
Rizzi, A, Jensen, T, Slochower, D R, Aldeghi, M, Gapsys, V, Ntekoumes, D, Bosisio, S, Papadourakis, M, Henriksen, N M, de Groot, B L, Cournia, Z, Dickson, A, Michel, J, Gilson, M K, Shirts, M R, Mobley, D L & Chodera, J D 2020, ' The SAMPL6 SAMPLing challenge : assessing the reliability and efficiency of binding free energy calculations ', Journal of computer-Aided molecular design . https://doi.org/10.1007/s10822-020-00290-5
J Comput Aided Mol Des

Approaches for computing small molecule binding free energies based on molecular simulations are now regularly being employed by academic and industry practitioners to study receptor-ligand systems and prioritize the synthesis of small molecules for

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff74513f15ea2e3c8d6f92ebbffd52c7
https://hdl.handle.net/21.11116/0000-0005-991C-021.11116/0000-0005-991E-E21.11116/0000-0005-991F-D