Molecular Simulations Shed Light on Potential Uses of Ultrasound in Nitrogen Adsorption Experiments

Langmuir ◽  
2018 ◽  
Vol 34 (51) ◽  
pp. 15650-15657 ◽  
Author(s):  
Max A. Maximov ◽  
Gennady Y. Gor
Keyword(s):  
Molecular Simulations ◽  
Nitrogen Adsorption ◽  
Shed Light

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

Ultraconfinement of aqueous electrolytic solutions within hydrophilic nanotubes

RSC Advances ◽  
2014 ◽  
Vol 4 (62) ◽  
pp. 32755-32761 ◽  
Author(s):  
Richard Renou ◽  
Anthony Szymczyk ◽  
Aziz Ghoufi
Keyword(s):  
Molecular Simulations ◽  
Salt Effects ◽  
Structure And Dynamics ◽  
Surface Confinement ◽  
Shed Light

By means of molecular simulations we shed light on the interplay of surface, confinement and salt effects on the structure and dynamics of water and ions highly confined within a hydrophilic silica nanotube.

Molecular simulations of nitrogen adsorption in pure silica MCM-41 materials

2005 ◽  
Vol 729 (1-2) ◽  
pp. 65-69 ◽  
Author(s):  
A.J. Palace Carvalho ◽  
T. Ferreira ◽  
A.J. Estêvão Candeias ◽  
J.P. Prates Ramalho
Keyword(s):  
Molecular Simulations ◽  
Nitrogen Adsorption ◽  
Pure Silica ◽  
Mcm 41

scholarly journals Modeling Hsp70/Hsp40 interaction by multi-scale molecular simulations and co-evolutionary sequence analysis

2016 ◽  
Author(s):  
Duccio Malinverni ◽  
Alfredo Jost Lopez ◽  
Paolo De Los Rios ◽  
Gerhard Hummer ◽  
Alessandro Barducci
Keyword(s):  
Sequence Analysis ◽  
Structural Model ◽  
Molecular Simulations ◽  
Evolutionary Sequence ◽  
Multi Scale ◽  
Atomistic Models ◽  
Structural Details ◽  
Shock Proteins ◽  
Interaction Surface ◽  
Shed Light

AbstractThe interaction between the Heat Shock Proteins 70 and 40 is at the core of the ATPase regulation of the chaperone machinery that maintains protein homeostasis. However, the structural details of this fundamental interaction are still elusive and contrasting models have been proposed for the transient Hsp70/Hsp40 complexes. Here we combine molecular simulations based on both coarsegrained and atomistic models with co-evolutionary sequence analysis to shed light on this problem by focusing on the bacterial DnaK/DnaJ system. The integration of these complementary approaches resulted into a novel structural model that rationalizes previous experimental observations. We identify an evolutionary-conserved interaction surface formed by helix II of the DnaJ J-domain and a groove on lobe IIA of the DnaK nucleotide binding domain, involving the inter-domain linker.

Elucidating cyclic AMP signaling in subcellular domains with optogenetic tools and fluorescent biosensors

2019 ◽  
Vol 47 (6) ◽  
pp. 1733-1747 ◽  
Author(s):  
Christina Klausen ◽  
Fabian Kaiser ◽  
Birthe Stüven ◽  
Jan N. Hansen ◽  
Dagmar Wachten
Keyword(s):  
Cyclic Amp ◽  
Adenosine Monophosphate ◽  
Adenylyl Cyclases ◽  
Temporal Precision ◽  
Fluorescent Biosensors ◽  
Subcellular Domains ◽  
Spatio Temporal ◽  
Hydrolysis Of ◽  
Shed Light ◽  
Cyclic Amp Signaling

The second messenger 3′,5′-cyclic nucleoside adenosine monophosphate (cAMP) plays a key role in signal transduction across prokaryotes and eukaryotes. Cyclic AMP signaling is compartmentalized into microdomains to fulfil specific functions. To define the function of cAMP within these microdomains, signaling needs to be analyzed with spatio-temporal precision. To this end, optogenetic approaches and genetically encoded fluorescent biosensors are particularly well suited. Synthesis and hydrolysis of cAMP can be directly manipulated by photoactivated adenylyl cyclases (PACs) and light-regulated phosphodiesterases (PDEs), respectively. In addition, many biosensors have been designed to spatially and temporarily resolve cAMP dynamics in the cell. This review provides an overview about optogenetic tools and biosensors to shed light on the subcellular organization of cAMP signaling.

Sentence-Based Experience Logging in New Hearing Aid Users

2020 ◽  
Vol 29 (3S) ◽  
pp. 631-637
Author(s):  
Katja Lund ◽  
Rodrigo Ordoñez ◽  
Jens Bo Nielsen ◽  
Dorte Hammershøi
Keyword(s):  
Hearing Aid ◽  
Patient Experiences ◽  
Online Tool ◽  
Rehabilitation Process ◽  
Hearing Rehabilitation ◽  
Clinical Observations ◽  
Hearing Aid Use ◽  
Wide Range ◽  
Insight Into ◽  
Shed Light

Purpose The aim of this study was to develop a tool to gain insight into the daily experiences of new hearing aid users and to shed light on aspects of aided performance that may not be unveiled through standard questionnaires. Method The tool is developed based on clinical observations, patient experiences, expert involvement, and existing validated hearing rehabilitation questionnaires. Results An online tool for collecting data related to hearing aid use was developed. The tool is based on 453 prefabricated sentences representing experiences within 13 categories related to hearing aid use. Conclusions The tool has the potential to reflect a wide range of individual experiences with hearing aid use, including auditory and nonauditory aspects. These experiences may hold important knowledge for both the patient and the professional in the hearing rehabilitation process.

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