A semi-empirical method for calculating molecular similarity

1986 ◽  
pp. 1342 ◽  
Author(s):  
Edward E. Hodgkin ◽  
W. Graham Richards
Keyword(s):  
Molecular Similarity ◽  
Empirical Method ◽  
Semi Empirical

Modeling the Effects of O-sulfonation on the CID of Serine

2020 ◽  
Author(s):  
Kenneth Lucas ◽  
George Barnes
Keyword(s):  
Sulfo Group ◽  
High Energy ◽  
Empirical Method ◽  
Side Chain ◽  
Energy Structure ◽  
Direct Dynamics ◽  
Theoretical Mass ◽  
Intermolecular Proton Transfer ◽  
Dynamics Simulations ◽  
Semi Empirical

We present the results of direct dynamics simulations and DFT calculations aimed at elucidating the effect of \textit{O}-sulfonation on the collision induced dissociation for serine. Towards this end, direct dynamics simulations of both serine and sulfoserine were performed at multiple collision energies and theoretical mass spectra obtained. Comparisons to experimental results are favorable for both systems. Peaks related to the sulfo group are identified and the reaction dynamics explored. In particular, three significant peaks (m\z 106, 88, and 81) seen in the theoretical mass spectrum directly related to the sulfo group are analyzed as well as major peaks shared by both systems. Our analysis shows that the m\z 106 peaks result from intramolecular rearrangements, intermolecular proton transfer among complexes composed of initial fragmentation products, and at high energy side-chain fragmentation. The \mz 88 peak was found to contain multiple constitutional isomers, including a previously unconsidered, low energy structure. It was also seen that the RM1 semi empirical method was not able to obtain all of the major peaks seen in experiment for sulfoserine. In contrast, PM6 did obtain all major experimental peaks.

Theoretical investigation of Ramachandran plot of N-formyl-L-alanine-amide

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Theoretical Investigation ◽  
Energy Analysis ◽  
Empirical Method ◽  
Conformational Space ◽  
Ramachandran Plot ◽  
Global Minima ◽  
Reasonable Time ◽  
Semi Empirical

The full conformational space of N-formyl-L-alanine-amide was explored by the semi-empirical method AM1 coupled to the Multi Niche Crowding (MNC) genetic algorithm implemented in a package of programs developed in our laboratory. The structural and energy analysis of the resulting conformational space E(,ψ) exhibits 5 regions or minima ɣL, ɣD, ɛL, D and αD. The technique provides better detection of local and global minima within a reasonable time.

scholarly journals How Good Is the STW Sensor? An Account from a Larger Shipping Company

2021 ◽  
Vol 9 (5) ◽  
pp. 465
Author(s):  
Angelos Ikonomakis ◽  
Ulrik Dam Nielsen ◽  
Klaus Kähler Holst ◽  
Jesper Dietz ◽  
Roberto Galeazzi
Keyword(s):  
High Frequency ◽  
Additional Data ◽  
Empirical Method ◽  
Influential Factor ◽  
Sensor Data ◽  
Sea State ◽  
Shipping Company ◽  
Frequency Sensor ◽  
Semi Empirical

This paper examines the statistical properties and the quality of the speed through water (STW) measurement based on data extracted from almost 200 container ships of Maersk Line’s fleet for 3 years of operation. The analysis uses high-frequency sensor data along with additional data sources derived from external providers. The interest of the study has its background in the accuracy of STW measurement as the most important parameter in the assessment of a ship’s performance analysis. The paper contains a thorough analysis of the measurements assumed to be related with the STW error, along with a descriptive decomposition of the main variables by sea region including sea state, vessel class, vessel IMO number and manufacturer of the speed-log installed in each ship. The paper suggests a semi-empirical method using a threshold to identify potential error in a ship’s STW measurement. The study revealed that the sea region is the most influential factor for the STW accuracy and that 26% of the ships of the dataset’s fleet warrant further investigation.

scholarly journals A semi-empirical method for predicting GOC in oil reservoirs with limited PVT dataset

2020 ◽  
Vol 2 (7) ◽  
Author(s):  
Oluchukwu M. Okoh ◽  
Kazeem A. Lawal ◽  
Asekhame U. Yadua ◽  
Mathilda I. Ovuru ◽  
Stella I. Eyitayo ◽  
...  
Keyword(s):  
Empirical Method ◽  
Oil Reservoirs ◽  
Semi Empirical

A semi-empirical method for the calculation of the electronic structure of glass

1970 ◽  
Vol 2 (4) ◽  
pp. 865-874 ◽  
Author(s):  
I. V. Abarenkov ◽  
A. V. Amosov ◽  
V. F. Bratsev ◽  
D. M. Yudin
Keyword(s):  
Electronic Structure ◽  
Empirical Method ◽  
Semi Empirical

Relativistic AB Initio calculations of the properties of ionic solids

1986 ◽  
Vol 320 (1553) ◽  
pp. 107-158 ◽  
Keyword(s):  
Ab Initio ◽  
Short Range ◽  
Correlation Energy ◽  
Electron Gas ◽  
Empirical Method ◽  
Coulombic Interactions ◽  
Ionic Solids ◽  
Electron Correlation Energy ◽  
Crystal Properties ◽  
Semi Empirical

Relativistic ab initio calculations of inter-ionic potential energies are used to develop a reliable non-empirical method for predicting the properties of ionic solids containing the heaviest ions. A physically realistic method for describing the non-negligible differences between free and in-crystal ion wavefunctions is described. Functions are presented for describing the partial quenching, arising from ion wavefunction overlap, of the standard long-range form of the inter-ionic dispersive attractions. These attractions are shown to be distinct from the contributions to the inter-ionic potentials that arise from that portion of the electron correlation energy which is nonzero solely because of overlap of the ion wavefunctions. The results presented for NaCl, MgO and the fluorides of Li, Na, Ag and Pb show that these modifications overcome the deficiencies of previous calculations. Ab initio predictions of the closest cation-cation and anion-anion short-range interactions, which are not available from semi-empirical fits to experimental data, are presented. The non-point coulombic interactions between pairs of anions, derived by adding the dispersive attractions to the short-range interactions, are compared with previous semi-empirical and approximate ab initio results. The uncorrelated short-range inter-ionic potentials computed exactly are compared with those predicted from electron-gas theory. The use of the electron-gas approximation to describe any of these potentials degrades the quality of the predicted crystal properties.

Natural Frequencies of Constant Thickness Cantilever Triangular Plates oj Arbitrary Plan Form

1956 ◽  
Vol 60 (544) ◽  
pp. 281-282
Author(s):  
Bertram Klein
Keyword(s):  
Natural Frequencies ◽  
Method Comparison ◽  
Empirical Method ◽  
Constant Thickness ◽  
Triangular Plate ◽  
Semi Empirical

Simple Formulae are presented for the first three bending-type and the first torsion-type natural frequencies of any constant thickness cantilever triangular plate. The formulae are derived by a semi-empirical method. Comparison of calculated frequencies with test values indicates agreement within a few per cent. for a variety of plate plan forms.

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