scholarly journals Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

2018 ◽  
Vol 130 (48) ◽  
pp. 16048-16052 ◽  
Author(s):  
Daniel A. Obenchain ◽  
Lorenzo Spada ◽  
Silvia Alessandrini ◽  
Sergio Rampino ◽  
Sven Herbers ◽  
...  
Keyword(s):  
Intermolecular Bond ◽  
Energetic Characterization

scholarly journals Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

2018 ◽  
Vol 57 (48) ◽  
pp. 15822-15826 ◽  
Author(s):  
Daniel A. Obenchain ◽  
Lorenzo Spada ◽  
Silvia Alessandrini ◽  
Sergio Rampino ◽  
Sven Herbers ◽  
...  
Keyword(s):  
Intermolecular Bond ◽  
Energetic Characterization

Energetic characterization of a bioactive compound: Uridine

2018 ◽  
Vol 124 ◽  
pp. 90-97 ◽  
Author(s):  
Piotr Szterner ◽  
Luísa M.P.F. Amaral ◽  
Victor M.F. Morais ◽  
Maria D.M.C. Ribeiro da Silva ◽  
Manuel A.V. Ribeiro da Silva
Keyword(s):  
Bioactive Compound ◽  
Energetic Characterization

Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle core

2016 ◽  
Vol 18 (27) ◽  
pp. 18045-18053 ◽  
Author(s):  
Mohit Chawla ◽  
Albert Poater ◽  
Romina Oliva ◽  
Luigi Cavallo
Keyword(s):  
Energetic Characterization ◽  
Theoretical Characterization

We present theoretical characterization of fluorescent non-natural nucleobases, tzA, tzG, tzC, and tzU, derived from the isothiazolo[4,3-d]pyrimidine heterocycle.

Structural and energetic characterization of the tautomers 2-benzothiazolinone and 2-hydroxybenzothiazole

2014 ◽  
Vol 1078 ◽  
pp. 197-206 ◽  
Author(s):  
Ana L.R. Silva ◽  
Victor M.F. Morais ◽  
Maria D.M.C. Ribeiro da Silva
Keyword(s):  
Energetic Characterization

scholarly journals Monitoring Unfolding of Titin I27 single- and bi-Domain with High-Pressure NMR Spectroscopy

2018 ◽  
Author(s):  
I. Herrada ◽  
P. Barthe ◽  
M. Van Heusden ◽  
K DeGuillen ◽  
L Mammri ◽  
...  
Keyword(s):  
High Pressure ◽  
Force Spectroscopy ◽  
Md Simulations ◽  
Specific Information ◽  
Folding Energy ◽  
3D Scaffold ◽  
Folding Process ◽  
Energetic Characterization ◽  
Volume Kinetics

ABSTRACTA complete description of the pathways and mechanisms of protein folding requires a detailed structural and energetic characterization of the folding energy landscape. Simulations, when corroborated by experimental data yielding global information on the folding process, can provide this level of insight. Molecular Dynamics (MD) has been associated often to force spectroscopy experiments to decipher the unfolding mechanism of titin Ig-like single- or multi-domain, the giant multi-modular protein from sarcomere, yielding information on the sequential events during titin unfolding under stretching. Here, we used high-pressure NMR to monitor the unfolding of titin I27 Ig-like single-domain and tandem. Since this method brings residue-specific information on the folding process, it can provide quasi-atomic details on this process, without the help of MD simulations. Globally, the results of our high-pressure analysis are in agreement with previous results obtained by the association of experimental measurements and MD simulation and/or protein engineering, although the intermediate folding state caused by the early detachment of the AB ß-sheet, often reported in previous works based on MD or force spectroscopy, cannot be detected. On the other hand, the A’G parallel ß-sheet of the ß-sandwich has been confirmed as the Achilles heel of the 3D scaffold: its disruption yields complete unfolding, with very similar characteristics (free energy, unfolding volume, kinetics constant rates) for the two constructs.

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