Bayesian parameter updating in linear structural dynamics with frequency transformed data using rational surrogate models

2022 ◽  
Vol 166 ◽  
pp. 108407
Author(s):  
Felix Schneider ◽  
Iason Papaioannou ◽  
Daniel Straub ◽  
Christoph Winter ◽  
Gerhard Müller
Keyword(s):  
Structural Dynamics ◽  
Surrogate Models

Structural dynamics of P-type ATPase ion pumps

2019 ◽  
Vol 47 (5) ◽  
pp. 1247-1257 ◽  
Author(s):  
Mateusz Dyla ◽  
Sara Basse Hansen ◽  
Poul Nissen ◽  
Magnus Kjaergaard
Keyword(s):  
Structural Dynamics ◽  
Single Molecule ◽  
New Technologies ◽  
Atp Hydrolysis ◽  
Resonance Energy Transfer ◽  
Resonance Energy ◽  
Time Resolved ◽  
Dynamics Simulations ◽  
Types Of Information ◽  
P Type

Abstract P-type ATPases transport ions across biological membranes against concentration gradients and are essential for all cells. They use the energy from ATP hydrolysis to propel large intramolecular movements, which drive vectorial transport of ions. Tight coordination of the motions of the pump is required to couple the two spatially distant processes of ion binding and ATP hydrolysis. Here, we review our current understanding of the structural dynamics of P-type ATPases, focusing primarily on Ca2+ pumps. We integrate different types of information that report on structural dynamics, primarily time-resolved fluorescence experiments including single-molecule Förster resonance energy transfer and molecular dynamics simulations, and interpret them in the framework provided by the numerous crystal structures of sarco/endoplasmic reticulum Ca2+-ATPase. We discuss the challenges in characterizing the dynamics of membrane pumps, and the likely impact of new technologies on the field.

Structural dynamics of free molecules and condensed matter

2018 ◽  
Vol 190 (02) ◽  
pp. 113-136
Author(s):  
Sergei A. Aseyev ◽  
A.S. Akhmanov ◽  
G.V. Girichev ◽  
Anatoly A. Ischenko ◽  
Igor V. Kochikov ◽  
...  
Keyword(s):  
Structural Dynamics ◽  
Condensed Matter ◽  
Free Molecules

GEOMETRY OPTIMIZATION OF AIR-ASSISTED SWIRL NOZZLE BASED ON SURROGATE MODELS AND COMPUTATIONAL FLUID DYNAMICS

2019 ◽  
Vol 29 (7) ◽  
pp. 605-628
Author(s):  
Zongli Yi ◽  
Li Hou ◽  
Qi Zhang ◽  
Yousheng Wang ◽  
Yunxia You
Keyword(s):  
Fluid Dynamics ◽  
Computational Fluid Dynamics ◽  
Geometry Optimization ◽  
Surrogate Models
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