The protonated and sodiated dimers of proline studied by IRMPD spectroscopy in the N–H and O–H stretching region and computational methods

2014 ◽  
Vol 16 (48) ◽  
pp. 26855-26863 ◽  
Author(s):  
Yasaman Jami Alahmadi ◽  
Ameneh Gholami ◽  
Travis D. Fridgen
Keyword(s):  
Computational Methods ◽  
Canonical Structure ◽  
Irmpd Spectroscopy

Determination of the zwitterionic or canonical structure of proline in protonated and sodiated proline dimers.

Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods

ChemInform ◽  
2007 ◽  
Vol 38 (50) ◽  
Author(s):  
Giuseppe Bifulco ◽  
Paolo Dambruoso ◽  
Luigi Gomez-Paloma ◽  
Raffaele Riccio
Keyword(s):  
Nmr Spectroscopy ◽  
Organic Compounds ◽  
Computational Methods ◽  
Relative Configuration

Computational methods for NMR and MS for structure elucidation II: database resources and advanced methods

2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Marilia Valli ◽  
Helena Mannochio Russo ◽  
Alan Cesar Pilon ◽  
Meri Emili Ferreira Pinto ◽  
Nathalia B. Dias ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Computational Methods ◽  
Structure Elucidation ◽  
Computational Tools ◽  
Technological Advances ◽  
Similarity Networks ◽  
Product Chemistry

Abstract Technological advances have contributed to the evolution of the natural product chemistry and drug discovery programs. Recently, computational methods for nuclear magnetic resonance (NMR) and mass spectrometry (MS) have speeded up and facilitated the process of structural elucidation even in high complex biological samples. In this chapter, the current computational tools related to NMR and MS databases and spectral similarity networks, as well as their applications on dereplication and determination of biological biomarkers, are addressed.

COMPUTATIONAL METHODS FOR ANALYZING AIRCRAFT NOISE ABOVE GROUND WITH GENERAL TOPOGRAPHY AND IMPEDANCE

2012 ◽  
Vol 20 (02) ◽  
pp. 1240001 ◽  
Author(s):  
ROMAN REITBORT ◽  
IDO GUR ◽  
DAN GIVOLI
Keyword(s):  
Computational Methods ◽  
Aircraft Noise ◽  
Impedance Boundary Condition ◽  
Source Spectrum ◽  
Impedance Boundary ◽  
Enriched Finite Element Method ◽  
Enriched Finite Element ◽  
Human Hearing ◽  
The Given

The need to analyze aircraft noise over ground with general properties occurs in various applications, most notably in environmental engineering, where the analysis of the sound pressure level (SPL) distribution near the ground due to aircraft noise is desired. Since the human hearing range is very wide, the determination of the SPL distribution for a given source spectrum is not trivial and may be regarded as a multiscale problem. One has to solve repeatedly, for many different wave numbers, the Helmholtz equation in the upper half space while imposing the given impedance boundary condition on the possibly non-flat ground. An efficient Helmholtz solver must therefore be incorporated in the scheme that finds the SPL distribution. Three totally different computational methods that may be used to solve this problem are considered here: A fictitious sources method, a parabolic approximation method and a wave-enriched finite element method (with two versions: PUM and GFEM). The three methods are compared in terms of their computational properties, and numerical examples are presented to demonstrate their performance.

Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods

2007 ◽  
Vol 107 (9) ◽  
pp. 3744-3779 ◽  
Author(s):  
Giuseppe Bifulco ◽  
Paolo Dambruoso ◽  
Luigi Gomez-Paloma ◽  
Raffaele Riccio
Keyword(s):  
Nmr Spectroscopy ◽  
Organic Compounds ◽  
Computational Methods ◽  
Relative Configuration

scholarly journals Role of Computational Methods in Going beyond X-ray Crystallography to Explore Protein Structure and Dynamics

2018 ◽  
Vol 19 (11) ◽  
pp. 3401 ◽  
Author(s):  
Ashutosh Srivastava ◽  
Tetsuro Nagai ◽  
Arpita Srivastava ◽  
Osamu Miyashita ◽  
Florence Tama
Keyword(s):  
Protein Dynamics ◽  
Computational Methods ◽  
Protein Structures ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
X Ray ◽  
X Ray Crystallography ◽  
Insight Into

Protein structural biology came a long way since the determination of the first three-dimensional structure of myoglobin about six decades ago. Across this period, X-ray crystallography was the most important experimental method for gaining atomic-resolution insight into protein structures. However, as the role of dynamics gained importance in the function of proteins, the limitations of X-ray crystallography in not being able to capture dynamics came to the forefront. Computational methods proved to be immensely successful in understanding protein dynamics in solution, and they continue to improve in terms of both the scale and the types of systems that can be studied. In this review, we briefly discuss the limitations of X-ray crystallography in studying protein dynamics, and then provide an overview of different computational methods that are instrumental in understanding the dynamics of proteins and biomacromolecular complexes.

ChemInform Abstract: New Compounds from Euphorbia helioscopia and Absolute Configuration Determination of Computational Methods.

ChemInform ◽  
2010 ◽  
Vol 41 (50) ◽  
pp. no-no
Author(s):  
Jiangbo He ◽  
Hua-Jie Zhu ◽  
Gui-Fen Luo ◽  
Guang-Ming Liu ◽  
Hao Chen ◽  
...  
Keyword(s):  
Computational Methods ◽  
Absolute Configuration ◽  
Euphorbia Helioscopia ◽  
New Compounds

A determination of antioxidant efficiencies using ESR and computational methods

2004 ◽  
Vol 60 (6) ◽  
pp. 1401-1410 ◽  
Author(s):  
Christopher J. Rhodes ◽  
Thuy T. Tran ◽  
Harry Morris
Keyword(s):  
Computational Methods

A vibrational spectroscopic and computational study of gaseous protonated and alkali metal cationized G–C base pairs

2020 ◽  
Vol 22 (20) ◽  
pp. 11546-11557 ◽  
Author(s):  
Ruodi Cheng ◽  
Jonathan Martens ◽  
Travis D. Fridgen
Keyword(s):  
Alkali Metal ◽  
Computational Methods ◽  
Computational Study ◽  
Base Pairs ◽  
Irmpd Spectroscopy ◽  
Structures And Properties

The structures and properties of metal cationized complexes of 9-ethylguanine (9eG) and 1-methylcytosine (1mC), (9eG:1mC)M+, where M+ = Li+, Na+, K+, Rb+, Cs+ as well as the protonated complex, (9eG:1mC)H+, have been studied using a combination of IRMPD spectroscopy and computational methods.

scholarly journals Structure Determination of a Chloroenyne from Laurencia majuscula Using Computational Methods and Total Synthesis

2019 ◽  
Vol 84 (9) ◽  
pp. 4971-4991 ◽  
Author(s):  
Erin D. Shepherd ◽  
Bryony S. Dyson ◽  
William E. Hak ◽  
Quynh Nhu N. Nguyen ◽  
Miseon Lee ◽  
...  
Keyword(s):  
Total Synthesis ◽  
Computational Methods ◽  
Structure Determination ◽  
Laurencia Majuscula
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