CAESAR:  A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration

2007 ◽  
Vol 47 (5) ◽  
pp. 1923-1932 ◽  
Author(s):  
Jiabo Li ◽  
Tedman Ehlers ◽  
Jon Sutter ◽  
Shikha Varma-O'Brien ◽  
Johannes Kirchmair
Keyword(s):  
Rotational Symmetry ◽  
Generation Algorithm ◽  
Conformer Generation ◽  
Symmetry Consideration

CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration.

ChemInform ◽  
2007 ◽  
Vol 38 (49) ◽  
Author(s):  
Jiabo Li ◽  
Tedman Ehlers ◽  
Jon Sutter ◽  
Shikha Varma-O'Brien ◽  
Johannes Kirchmair
Keyword(s):  
Rotational Symmetry ◽  
Generation Algorithm ◽  
Conformer Generation ◽  
Symmetry Consideration

BCL::Conf – Improved Open-Source Knowledge-Based Conformation Sampling using the Crystallographic Open Database

2020 ◽  
Author(s):  
Jeffrey Mendenhall ◽  
Benjamin Brown ◽  
Sandeepkumar Kothiwale ◽  
Jens Meiler
Keyword(s):  
Ligand Binding ◽  
Open Source ◽  
Operating Systems ◽  
Generation Algorithm ◽  
Rotamer Library ◽  
Conformer Generation ◽  
Knowledge Based

<div>This paper describes recent improvements made to the BCL::Conf rotamer generation algorithm and comparison of its performance against other freely available and commercial conformer generation software. We demonstrate that BCL::Conf, with the use of rotamers derived from the COD, more effectively recovers crystallographic ligand-binding conformations seen in the PDB than other commercial and freely available software. BCL::Conf is now distributed with the COD-derived rotamer library, free for academic use. The BCL can be downloaded at <a href="http://meilerlab.org/index.php/bclcommons/show/b_apps_id/1">http://meilerlab.org/ bclcommons</a> for Windows, Linux, or Apple operating systems.<br></div>

BCL::Conf – Improved Open-Source Knowledge-Based Conformation Sampling using the Crystallographic Open Database

2020 ◽  
Author(s):  
Jeffrey Mendenhall ◽  
Benjamin Brown ◽  
Sandeepkumar Kothiwale ◽  
Jens Meiler
Keyword(s):  
Ligand Binding ◽  
Open Source ◽  
Operating Systems ◽  
Generation Algorithm ◽  
Rotamer Library ◽  
Conformer Generation ◽  
Knowledge Based

<div>This paper describes recent improvements made to the BCL::Conf rotamer generation algorithm and comparison of its performance against other freely available and commercial conformer generation software. We demonstrate that BCL::Conf, with the use of rotamers derived from the COD, more effectively recovers crystallographic ligand-binding conformations seen in the PDB than other commercial and freely available software. BCL::Conf is now distributed with the COD-derived rotamer library, free for academic use. The BCL can be downloaded at <a href="http://meilerlab.org/index.php/bclcommons/show/b_apps_id/1">http://meilerlab.org/ bclcommons</a> for Windows, Linux, or Apple operating systems.<br></div>

Comparison of Calculated and Recorded Electron Energy-Loss Spectra of Aluminium and Carbon

1990 ◽  
Vol 48 (2) ◽  
pp. 64-65
Author(s):  
L. Reimer ◽  
R. Oelgeklaus
Keyword(s):  
Fourier Transform ◽  
Energy Loss ◽  
Electron Energy ◽  
Rotational Symmetry ◽  
Mean Free Path ◽  
Single Scattering ◽  
Specimen Thickness ◽  
Two Dimensional ◽  
Image Position ◽  
Electron Energy Loss

Quantitative electron energy-loss spectroscopy (EELS) needs a correction for the limited collection aperture α and a deconvolution of recorded spectra for eliminating the influence of multiple inelastic scattering. Reversely, it is of interest to calculate the influence of multiple scattering on EELS. The distribution f(w,θ,z) of scattered electrons as a function of energy loss w, scattering angle θ and reduced specimen thickness z=t/Λ (Λ=total mean-free-path) can either be recorded by angular-resolved EELS or calculated by a convolution of a normalized single-scattering function ϕ(w,θ). For rotational symmetry in angle (amorphous or polycrystalline specimens) this can be realised by the following sequence of operations :(1)where the two-dimensional distribution in angle is reduced to a one-dimensional function by a projection P, T is a two-dimensional Fourier transform in angle θ and energy loss w and the exponent -1 indicates a deprojection and inverse Fourier transform, respectively.

Reduction of Pixel Occurrences in Background Updating

2012 ◽  
Vol 17 (4) ◽  
pp. 45-50
Author(s):  
Zbigniew Bubliński ◽  
Piotr Pawlik
Keyword(s):  
Moving Objects ◽  
Time Rate ◽  
Generation Algorithm ◽  
Modified Method ◽  
Background Updating

Abstract The paper presents the modification of background generation algorithm based on analysis of the frequency of occurrences of pixels. The proposed solution allows the generation of the background and its updating, the introduced parameter allows to adjust the algorithm according to the time rate of changes in the image. The results show that the modified method can be applied in many tasks related to the detection and analysis of moving objects.

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