scholarly journals The Superrotor Model for the Rovibrational Motion of CH5+, an Extremely Flexible Molecule

Proceedings ◽  
2018 ◽  
Vol 2 (1) ◽  
pp. 62
Author(s):  
Hanno Schmiedt ◽  
Stephan Schlemmer ◽  
Per Jensen
Keyword(s):  
Flexible Molecule

scholarly journals An Anionic Ryanoid, 10-O-succinoylryanodol, Provides Insights into the Mechanisms Governing the Interaction of Ryanoids and the Subsequent Altered Function of Ryanodine-receptor Channels

2003 ◽  
Vol 121 (6) ◽  
pp. 551-561 ◽  
Author(s):  
Bhavna Tanna ◽  
William Welch ◽  
Luc Ruest ◽  
John L. Sutko ◽  
Alan J. Williams
Keyword(s):  
Ryanodine Receptor ◽  
Transmembrane Potential ◽  
Voltage Dependence ◽  
Major Influence ◽  
Ionic Interactions ◽  
Receptor Affinity ◽  
Flexible Molecule ◽  
Ion Translocation ◽  
Conductance States ◽  
Conductance State

We have investigated the interactions of a novel anionic ryanoid, 10-O-succinoylryanodol, with individual mammalian cardiac muscle ryanodine receptor channels under voltage clamp conditions. As is the case for all ryanoids so far examined, the interaction of 10-O-succinoylryanodol with an individual RyR channel produces profound alterations in both channel gating and rates of ion translocation. In the continued presence of the ryanoid the channel fluctuates between periods of normal and modified gating, indicating a reversible interaction of the ligand with its receptor. Unlike the majority of ryanoids, we observe a range of different fractional conductance states of RyR in the presence of 10-O-succinoylryanodol. We demonstrate that 10-O-succinoylryanodol is a very flexible molecule and propose that each fractional conductance state arises from the interaction of a different conformer of the ryanoid molecule with the RyR channel. The probability of channel modification by 10-O-succinoylryanodol is dependent on the transmembrane holding potential. Comparison of the voltage dependence of channel modification by this novel anionic ryanoid with previous data obtained with cationic and neutral ryanoids reveals that the major influence of transmembrane potential on the probability of RyR channel modification by ryanoids results from an alteration in receptor affinity. These investigations also demonstrate that the charge of the ryanoid has a major influence on the rate of association of the ligand with its receptor indicating that ionic interactions are likely to be involved in this reaction.

scholarly journals Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

2011 ◽  
Vol 67 (6) ◽  
pp. 535-551 ◽  
Author(s):  
David A. Bardwell ◽  
Claire S. Adjiman ◽  
Yelena A. Arnautova ◽  
Ekaterina Bartashevich ◽  
Stephan X. M. Boerrigter ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Density Functional ◽  
Crystal Structure Prediction ◽  
Blind Test ◽  
Functional Theory ◽  
Flexible Molecule ◽  
Successful Prediction ◽  
The Many ◽  
Complex Organic

Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures of the six organic molecules chosen as targets for this blind test. The first four targets, two rigid molecules, one semi-flexible molecule and a 1:1 salt, matched the criteria for the targets from CSP2007, while the last two targets belonged to two new challenging categories – a larger, much more flexible molecule and a hydrate with more than one polymorph. Each group submitted three predictions for each target it attempted. There was at least one successful prediction for each target, and two groups were able to successfully predict the structure of the large flexible molecule as their first place submission. The results show that while not as many groups successfully predicted the structures of the three smallest molecules as in CSP2007, there is now evidence that methodologies such as dispersion-corrected density functional theory (DFT-D) are able to reliably do so. The results also highlight the many challenges posed by more complex systems and show that there are still issues to be overcome.

scholarly journals Obscurin is a semi‐flexible molecule in solution

2019 ◽  
Vol 28 (4) ◽  
pp. 717-726 ◽  
Author(s):  
Jacob A. Whitley ◽  
Aidan M. Ex‐Willey ◽  
Daniel R. Marzolf ◽  
Maegen A. Ackermann ◽  
Anthony L. Tongen ◽  
...  
Keyword(s):  
Flexible Molecule

Structurally Characterised New Twisted Conformer for Cyclen, Controlled by Metal ion Complexation as Seen in NiII and CuII Complexes with halides and pseudohalides

CrystEngComm ◽  
2021 ◽  
Author(s):  
Abhineet Verma ◽  
Nattamai Bhuvanesh ◽  
Joseph Reibenspies ◽  
Sakharam B. Tayade ◽  
Avinash Kumbhar ◽  
...  
Keyword(s):  
Self Assembly ◽  
Metal Ion ◽  
Metal Ion Complexation ◽  
Potential Approach ◽  
Flexible Molecule ◽  
Ion Complexation ◽  
Metal Ligand

Serendipitous self-assembly is a potential approach in achieving structurally versatile and unexpected solids with chosen metal-ligand combinations. Cyclen (1,4,7,10-tetraazacyclododecane) is an interesting flexible molecule, well explored for biological and material...

scholarly journals A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS

2018 ◽  
Vol 149 (10) ◽  
pp. 104304 ◽  
Author(s):  
Wenhao Sun ◽  
Rebecca L. Davis ◽  
Sven Thorwirth ◽  
Michael E. Harding ◽  
Jennifer van Wijngaarden
Keyword(s):  
Flexible Molecule ◽  
Peculiar Case
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