The Roles of Intrinsic Barriers and Crystal Fluidity in Determining the Dynamics of Crystalline Molecular Rotors and Molecular Machines

2019 ◽  
Vol 84 (16) ◽  
pp. 9835-9849 ◽  
Author(s):  
Morgan E. Howe ◽  
Miguel A. Garcia-Garibay
Keyword(s):  
Molecular Machines ◽  
Molecular Rotors

scholarly journals Molecular Rotor based on an Oxidized Resorcinarene

2021 ◽  
Author(s):  
Daniel Tony Payne ◽  
Jan Labuta ◽  
Zdenek Futera ◽  
Václav Březina ◽  
Lenka Hanykova ◽  
...  
Keyword(s):  
Molecular Machines ◽  
Molecular Rotors ◽  
Important Class ◽  
Molecular Rotor ◽  
Potential Applications

Molecular rotors are an important class of dynamic molecules which have been studied not only for their possible uses as components of molecular machines but also because of potential applications...

Triptycene molecular rotors mounted on metallofullerene Sc3C2@C80 and their spin–rotation couplings

Nanoscale ◽  
2018 ◽  
Vol 10 (38) ◽  
pp. 18119-18123 ◽  
Author(s):  
Haibing Meng ◽  
Chong Zhao ◽  
Mingzhe Nie ◽  
Chunru Wang ◽  
Taishan Wang
Keyword(s):  
Molecular Machines ◽  
Spin Rotation ◽  
Molecular Rotors

Molecular machines have received considerable attention due to their various applications.

Molecular Machines

2018 ◽  
Author(s):  
Giovanni Zocchi
Keyword(s):  
Molecular Machines

Artificial molecular machines driven by light

10.2741/2741 ◽  
2008 ◽  
Vol 13 (13) ◽  
pp. 1036 ◽  
Author(s):  
Monica Semeraro
Keyword(s):  
Molecular Machines

scholarly journals Ready Access to Molecular Rotors Based on Boron Dipyrromethene Dyes-Coumarin Dyads Featuring Broadband Absorption

Molecules ◽  
2020 ◽  
Vol 25 (4) ◽  
pp. 781
Author(s):  
Ernesto Enríquez-Palacios ◽  
Teresa Arbeloa ◽  
Jorge Bañuelos ◽  
Claudia I. Bautista-Hernández ◽  
José G. Becerra-González ◽  
...  
Keyword(s):  
Molecular Rotors ◽  
Fluorescence Signal ◽  
Access Method ◽  
Broadband Absorption ◽  
Boron Dipyrromethene ◽  
Conformational Freedom ◽  
Meso Position ◽  
Photophysical Study ◽  
Ready Access

Herein we report on a straightforward access method for boron dipyrromethene dyes (BODIPYs)-coumarin hybrids linked through their respective 8- and 6- positions, with wide functionalization of the coumarin fragment, using salicylaldehyde as a versatile building block. The computationally-assisted photophysical study unveils broadband absorption upon proper functionalization of the coumarin, as well as the key role of the conformational freedom of the coumarin appended at the meso position of the BODIPY. Such free motion almost suppresses the fluorescence signal, but enables us to apply these dyads as molecular rotors to monitor the surrounding microviscosity.

scholarly journals Patterns in Protein Flexibility: A Comparison of NMR “Ensembles”, MD Trajectories, and Crystallographic B-Factors

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1484
Author(s):  
Christopher Reinknecht ◽  
Anthony Riga ◽  
Jasmin Rivera ◽  
David A. Snyder
Keyword(s):  
Protein Flexibility ◽  
Molecular Machines ◽  
Md Simulations ◽  
Peptide Bond ◽  
Structure Calculation ◽  
Atomic Scale ◽  
Heavy Atoms ◽  
Structural Ensembles ◽  
Atomic Coordinates ◽  
Motional Behavior

Proteins are molecular machines requiring flexibility to function. Crystallographic B-factors and Molecular Dynamics (MD) simulations both provide insights into protein flexibility on an atomic scale. Nuclear Magnetic Resonance (NMR) lacks a universally accepted analog of the B-factor. However, a lack of convergence in atomic coordinates in an NMR-based structure calculation also suggests atomic mobility. This paper describes a pattern in the coordinate uncertainties of backbone heavy atoms in NMR-derived structural “ensembles” first noted in the development of FindCore2 (previously called Expanded FindCore: DA Snyder, J Grullon, YJ Huang, R Tejero, GT Montelione, Proteins: Structure, Function, and Bioinformatics 82 (S2), 219–230) and demonstrates that this pattern exists in coordinate variances across MD trajectories but not in crystallographic B-factors. This either suggests that MD trajectories and NMR “ensembles” capture motional behavior of peptide bond units not captured by B-factors or indicates a deficiency common to force fields used in both NMR and MD calculations.

Adjusting Rotational Behavior of Molecular Rotors by a Rational Tuning of Molecular Structure

2021 ◽  
Author(s):  
Hui-Miao Li ◽  
Gui-Ming Zhong ◽  
Shu-Qi Wu ◽  
Osamu Sato ◽  
Xiao-Yan Zheng ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Rotational Behavior ◽  
Molecular Rotors
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