Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation

2017 ◽  
Vol 139 (34) ◽  
pp. 11682-11685 ◽  
Author(s):  
Jakob Seibert ◽  
Christoph Bannwarth ◽  
Stefan Grimme
Keyword(s):  
Electronic Spectra ◽  
High Speed ◽  
Quantum Mechanical ◽  
Biomolecular Structure ◽  
Structure Information

Electronic spectra of azobenzene and p-dimethylaminoazobenzene adsorbed on surface of aluminosilicate catalysts and their quantum-mechanical interpretation

1981 ◽  
Vol 35 (1) ◽  
pp. 754-757
Author(s):  
V. V. Goncharuk ◽  
A. G. Grebenyuk ◽  
L. I. Savranskii ◽  
V. F. Gorchev ◽  
A. N. Chernega
Keyword(s):  
Electronic Spectra ◽  
Quantum Mechanical ◽  
Mechanical Interpretation

pKa-Werte von Ethidiumbromid und 7-Amino-9-phenyl-10- äthyl-phenanthridinium-bromid / pKa-Values of Ethidiumbromide and 7-Amino-9-phenyl-10-ethyl-phenanthridinium- bromide

1976 ◽  
Vol 31 (11-12) ◽  
pp. 656-660 ◽  
Author(s):  
Ingfried Zimmermann ◽  
Herbert Zimmermann
Keyword(s):  
Electronic Spectra ◽  
Water Solution ◽  
Ph Dependence ◽  
Quantum Mechanical ◽  
Amino Group ◽  
Quantum Mechanical Calculations ◽  
Acidic Water ◽  
Amino Groups ◽  
Electronic Density ◽  
Decreasing Ph

Abstract Ethidiumbromide (1) has two amino groups in 2-and 7-position which are protonated in acidic water solution. Both pKa-values of 1 are determined at 20 °C by means of the pH-dependence of the electronic spectra using a iterative calculating procedure, pKa1 = 0.713, pKa2 = 2.43. Acetylation of 1 and quantum mechanical calculations lead to the conclusion that the electronic density at the 7-amino group is greater than in 2-position. Therefore with decreasing pH preferably the 7-amino group is protonated (pKa2). followed by the protonation of the 2-amino group (pKa1). The pKa of 7-amino-9-phenyl-10-ethyl-phenanthridinium-bromide in water solution at 20 °C is determined to pKa= 1 .2 5 .

scholarly journals HiSPoD: a program for high-speed polychromatic X-ray diffraction experiments and data analysis on polycrystalline samples

2016 ◽  
Vol 23 (4) ◽  
pp. 1046-1053 ◽  
Author(s):  
Tao Sun ◽  
Kamel Fezzaa
Keyword(s):  
Diffraction Data ◽  
High Speed ◽  
Short Pulse ◽  
Frame Rate ◽  
Short Exposure ◽  
X Rays ◽  
X Ray Diffraction ◽  
Short Exposure Time ◽  
X Ray ◽  
Structure Information

A high-speed X-ray diffraction technique was recently developed at the 32-ID-B beamline of the Advanced Photon Source for studying highly dynamic, yet non-repeatable and irreversible, materials processes. In experiments, the microstructure evolution in a single material event is probed by recording a series of diffraction patterns with extremely short exposure time and high frame rate. Owing to the limited flux in a short pulse and the polychromatic nature of the incident X-rays, analysis of the diffraction data is challenging. Here,HiSPoD, a stand-alone Matlab-based software for analyzing the polychromatic X-ray diffraction data from polycrystalline samples, is described. WithHiSPoD, researchers are able to perform diffraction peak indexing, extraction of one-dimensional intensity profiles by integrating a two-dimensional diffraction pattern, and, more importantly, quantitative numerical simulations to obtain precise sample structure information.

scholarly journals In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation

2015 ◽  
Vol 71 (1) ◽  
pp. 162-172 ◽  
Author(s):  
Alan Gray ◽  
Oliver G. Harlen ◽  
Sarah A. Harris ◽  
Syma Khalid ◽  
Yuk Ming Leung ◽  
...  
Keyword(s):  
Coarse Grained ◽  
Quantum Mechanical ◽  
Computational Techniques ◽  
Biomolecular Structure ◽  
Structure And Dynamics ◽  
Temporal Model ◽  
Biophysical Techniques ◽  
Biomolecular Simulation ◽  
Experimental Community ◽  
Near Future

Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational.

Experimental and Quantum Mechanical Investigation on Dipole Moments of Some Oxazole Derivatives in Lowest Singlet Excited State

1981 ◽  
Vol 36 (6) ◽  
pp. 680-681 ◽  
Author(s):  
I. Gryczyński ◽  
Ch. Jung ◽  
H. Kawska-Kubicka
Keyword(s):  
Excited State ◽  
Electric Dipole ◽  
Electronic Spectra ◽  
Dipole Moments ◽  
Quantum Mechanical ◽  
Singlet Excited State ◽  
Electric Dipole Moments ◽  
Solvatochromic Shifts ◽  
Mechanical Investigation ◽  
Oxazole Derivatives

Abstract Electric dipole moments in the ground and lowest singlet excited state of four axazole derivatives were calculated theoretically using the PPPCI method, and determined experimentally on the basis of solvatochromic shifts in the electronic spectra

Quantum Mechanical Studies of Intensity in Electronic Spectra of Fluorescein Dianion and Monoanion Forms

2003 ◽  
Vol 14 (6) ◽  
pp. 643-648 ◽  
Author(s):  
A. Tamulis ◽  
J. Tamuliene ◽  
M. L. Balevicius ◽  
Z. Rinkevicius ◽  
V. Tamulis
Keyword(s):  
Electronic Spectra ◽  
Quantum Mechanical ◽  
Mechanical Studies
Sign in / Sign up

Export Citation Format

Share Document