HIGH RESOLUTION SPECTROSCOPIC STUDIES OF SMALL MOLECULES

1987 ◽  
Vol 48 (C7) ◽  
pp. C7-17-C7-28 ◽  
Author(s):  
R. W. FIELD
Keyword(s):  
High Resolution ◽  
Small Molecules ◽  
Spectroscopic Studies

High-resolution nonlinear raman spectroscopy of small molecules

1986 ◽  
Vol 141 ◽  
pp. 195-202 ◽  
Author(s):  
H.W. Schrötter ◽  
H. Berger ◽  
B. Lavorel
Keyword(s):  
Raman Spectroscopy ◽  
High Resolution ◽  
Small Molecules

scholarly journals Stochastic steps in secondary active sugar transport

2016 ◽  
Vol 113 (27) ◽  
pp. E3960-E3966 ◽  
Author(s):  
Joshua L. Adelman ◽  
Chiara Ghezzi ◽  
Paola Bisignano ◽  
Donald D. F. Loo ◽  
Seungho Choe ◽  
...  
Keyword(s):  
High Resolution ◽  
Small Molecules ◽  
Sugar Transport ◽  
Ion Binding ◽  
Sugar Transporter ◽  
Human Homolog ◽  
Domains Of Life ◽  
Insight Into ◽  
Stochastic Functional ◽  
Unique Capability

Secondary active transporters, such as those that adopt the leucine-transporter fold, are found in all domains of life, and they have the unique capability of harnessing the energy stored in ion gradients to accumulate small molecules essential for life as well as expel toxic and harmful compounds. How these proteins couple ion binding and transport to the concomitant flow of substrates is a fundamental structural and biophysical question that is beginning to be answered at the atomistic level with the advent of high-resolution structures of transporters in different structural states. Nonetheless, the dynamic character of the transporters, such as ion/substrate binding order and how binding triggers conformational change, is not revealed from static structures, yet it is critical to understanding their function. Here, we report a series of molecular simulations carried out on the sugar transporter vSGLT that lend insight into how substrate and ions are released from the inward-facing state of the transporter. Our simulations reveal that the order of release is stochastic. Functional experiments were designed to test this prediction on the human homolog, hSGLT1, and we also found that cytoplasmic release is not ordered, but we confirmed that substrate and ion binding from the extracellular space is ordered. Our findings unify conflicting published results concerning cytoplasmic release of ions and substrate and hint at the possibility that other transporters in the superfamily may lack coordination between ions and substrate in the inward-facing state.

Quantitative Structure Activity Relationship (QSAR) study predicts small molecule binding to RNA structure

2021 ◽  
Author(s):  
Zhengguo Cai ◽  
Martina Zafferani ◽  
Olanrewaju Akande ◽  
Amanda Hargrove
Keyword(s):  
High Resolution ◽  
Small Molecules ◽  
Small Molecule ◽  
Rna Structure ◽  
Quantitative Structure ◽  
Rna Structures ◽  
Qsar Study ◽  
Structure Activity ◽  
Qsar Models ◽  
Hiv 1

The diversity of RNA structural elements and their documented role in human diseases make RNA an attractive therapeutic target. However, progress in drug discovery and development has been hindered by challenges in the determination of high-resolution RNA structures and a limited understanding of the parameters that drive RNA recognition by small molecules, including a lack of validated quantitative structure-activity relationships (QSAR). Herein, we developed QSAR models that quantitatively predict both thermodynamic and kinetic-based binding parameters of small molecules and the HIV-1 TAR model RNA system. A set of small molecules bearing diverse scaffolds was screened against the HIV-1-TAR construct using surface plasmon resonance, which provided the binding kinetics and affinities. The data was then analyzed using multiple linear regression (MLR) combined with feature selection to afford robust models for binding of diverse RNA-targeted scaffolds. The predictivity of the model was validated on untested small molecules. The QSAR models presented herein represent the first application of validated and predictive 2D-QSAR using multiple scaffolds against an RNA target. We expect the workflow to be generally applicable to other RNA structures, ultimately providing essential insight into the small molecule descriptors that drive selective binding interactions and, consequently, providing a platform that can exponentially increase the efficiency of ligand design and optimization without the need for high-resolution RNA structures.

The high-resolution spectroscopy of dissociating molecules

1990 ◽  
Vol 332 (1625) ◽  
pp. 297-307 ◽  
Keyword(s):  
High Resolution ◽  
Energy Flow ◽  
Energy State ◽  
Reaction Dynamics ◽  
Theoretical Models ◽  
Spectroscopic Studies ◽  
High Resolution Spectroscopy ◽  
Bond Breaking ◽  
Vibrational Levels ◽  
Dynamical Constraints

Results from spectroscopic studies of the vibrational levels of dissociating molecules and from state-selected, state-resolved photofragmentation spectroscopy are presented. The extent of energy flow among the modes of a molecule is explored through the couplings, or lack thereof, revealed by high-resolution spectroscopy. The dynamics of energy flow during bond breaking are revealed by photofragment excitation spectroscopy and by product energy state distributions. These completely resolved data provide sensitive tests of dynamical constraints such as vibrational or rotational adiabaticity and thus of theoretical models for unimolecular reaction dynamics.

High resolution rotational spectroscopy of elusive molecules at the Center for Astrochemical Studies (CAS@MPE)

2019 ◽  
Vol 15 (S350) ◽  
pp. 375-376
Author(s):  
Silvia Spezzano ◽  
Valerio Lattanzi ◽  
Jacob Laas ◽  
Johanna Chantzos ◽  
Luca Bizzocchi ◽  
...  
Keyword(s):  
High Resolution ◽  
Spectroscopic Studies ◽  
Rotational Spectroscopy ◽  
Max Planck ◽  
Unstable Molecules

AbstractThe laboratories at the Centre for Astrochemical Studies at the Max Planck Institute for Extraterrestrial Physics are devoted to spectroscopic studies of molecules of astrophysical relevance. In particular, in this paper we report on the two experiments that can produce and probe unstable molecules, like radicals and ions.

scholarly journals High-resolution spectroscopic studies of ultra metal-poor stars found in the LAMOST survey

2015 ◽  
Vol 67 (5) ◽  
pp. 84 ◽  
Author(s):  
Haining Li ◽  
Wako Aoki ◽  
Gang Zhao ◽  
Satoshi Honda ◽  
Norbert Christlieb ◽  
...  
Keyword(s):  
High Resolution ◽  
Spectroscopic Studies
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