Polymorphism of Paracetamol: A New Understanding of Molecular Flexibility through Local Methyl Dynamics

2014 ◽  
Vol 11 (3) ◽  
pp. 1032-1041 ◽  
Author(s):  
Nikolaos Tsapatsaris ◽  
Boris A. Kolesov ◽  
Jennifer Fischer ◽  
Elena V. Boldyreva ◽  
Luke Daemen ◽  
...  
Keyword(s):  
Molecular Flexibility ◽  
Methyl Dynamics

The Study on Molecular Flexibility Treating and Near-Native Structure Screening in Protein-Protein Docking Approaches

2012 ◽  
Vol 28 (1) ◽  
pp. 15
Author(s):  
Feng YANG ◽  
Libin CAO ◽  
Xinqi GONG ◽  
Shan CHANG ◽  
Weizu CHEN ◽  
...  
Keyword(s):  
Protein Docking ◽  
Native Structure ◽  
Molecular Flexibility

scholarly journals The Dynamics of Subunit Rotation in a Eukaryotic Ribosome

Biophysica ◽  
2021 ◽  
Vol 1 (2) ◽  
pp. 204-221
Author(s):  
Frederico Campos Freitas ◽  
Gabriele Fuchs ◽  
Ronaldo Junio de Oliveira ◽  
Paul Charles Whitford
Keyword(s):  
Free Energy ◽  
Large Scale ◽  
Small Subunit ◽  
Free Energy Barrier ◽  
Temperature Dependent ◽  
Molecular Flexibility ◽  
Subunit Rotation ◽  
Biological Kinetics ◽  
Rate Limiting ◽  
Reversible Rotation

Protein synthesis by the ribosome is coordinated by an intricate series of large-scale conformational rearrangements. Structural studies can provide information about long-lived states, however biological kinetics are controlled by the intervening free-energy barriers. While there has been progress describing the energy landscapes of bacterial ribosomes, very little is known about the energetics of large-scale rearrangements in eukaryotic systems. To address this topic, we constructed an all-atom model with simplified energetics and performed simulations of subunit rotation in the yeast ribosome. In these simulations, the small subunit (SSU; ∼1 MDa) undergoes spontaneous and reversible rotation events (∼8∘). By enabling the simulation of this rearrangement under equilibrium conditions, these calculations provide initial insights into the molecular factors that control dynamics in eukaryotic ribosomes. Through this, we are able to identify specific inter-subunit interactions that have a pronounced influence on the rate-limiting free-energy barrier. We also show that, as a result of changes in molecular flexibility, the thermodynamic balance between the rotated and unrotated states is temperature-dependent. This effect may be interpreted in terms of differential molecular flexibility within the rotated and unrotated states. Together, these calculations provide a foundation, upon which the field may begin to dissect the energetics of these complex molecular machines.

ChemInform Abstract: Molecular Flexibility Profiling Using NMR Spectroscopy

ChemInform ◽  
2010 ◽  
Vol 30 (29) ◽  
pp. no-no
Author(s):  
David J. Detlefsen ◽  
Susan E. Hill ◽  
Susan H. Day ◽  
Mike S. Lee
Keyword(s):  
Nmr Spectroscopy ◽  
Molecular Flexibility

Synthesis and pharmacological evaluation of verapamil analogs with restricted molecular flexibility

1994 ◽  
Vol 29 (2) ◽  
pp. 139-148 ◽  
Author(s):  
E Teodori ◽  
S Dei ◽  
MN Romanelli ◽  
S Scapecchi ◽  
F Gualtieri ◽  
...  
Keyword(s):  
Molecular Flexibility ◽  
Pharmacological Evaluation

13C and2H NMR studies of the molecular flexibility of phenylethylamine and amphetamine derivatives

1993 ◽  
Vol 31 (3) ◽  
pp. 222-230 ◽  
Author(s):  
Corinne L. Border ◽  
David J. Craik ◽  
B. Philip Shehan
Keyword(s):  
Nmr Studies ◽  
Molecular Flexibility ◽  
Amphetamine Derivatives

scholarly journals The Role of Molecular Flexibility in Antigen Presentation and T Cell Receptor-Mediated Signaling

2018 ◽  
Vol 9 ◽  
Author(s):  
Kannan Natarajan ◽  
Jiansheng Jiang ◽  
Nathan A. May ◽  
Michael G. Mage ◽  
Lisa F. Boyd ◽  
...  
Keyword(s):  
T Cell ◽  
Antigen Presentation ◽  
T Cell Receptor ◽  
Cell Receptor ◽  
Molecular Flexibility
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