scholarly journals Molecular structure and infrared spectra of dimethyl malonate: A combined quantum chemical and matrix-isolation spectroscopic studyElectronic supplementary information (ESI) available: definition of internal symmetry coordinates used in the normal mode analysis of the conformers of dimethyl malonate. See http://www.rsc.org/suppdata/cp/b2/b206270b/

2002 ◽  
Vol 4 (24) ◽  
pp. 5952-5959 ◽  
Author(s):  
Susy Lopes ◽  
Leszek Lapinski ◽  
Rui Fausto
Keyword(s):  
Molecular Structure ◽  
Infrared Spectra ◽  
Quantum Chemical ◽  
Normal Mode Analysis ◽  
Internal Symmetry ◽  
Supplementary Information ◽  
Mode Analysis ◽  
Dimethyl Malonate ◽  
Symmetry Coordinates ◽  
Definition Of

scholarly journals A quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surface

2020 ◽  
Vol 22 (21) ◽  
pp. 12200-12208
Author(s):  
Ben Wang ◽  
Min Gao ◽  
Kohei Uosaki ◽  
Tetsuya Taketsugu
Keyword(s):  
Bond Strength ◽  
Chemical Bond ◽  
Normal Mode ◽  
Quantum Chemical ◽  
Normal Mode Analysis ◽  
Quantum Chemical Study ◽  
Substituent Effects ◽  
Chemical Study ◽  
Mode Analysis

A periodicity implemented scheme of NBO theory and normal mode analysis has been employed to investigate the chemical bond strength tendency for aryl isocyanide molecules with different para-substituted groups adsorbed on the Pt(111) surface.

scholarly journals MODE-TASK: Large-scale protein motion tools

2017 ◽  
Author(s):  
Caroline Ross ◽  
Bilal Nizami ◽  
Michael Glenister ◽  
Olivier Sheik Amamuddy ◽  
Ali Rana Atilgan ◽  
...  
Keyword(s):  
Large Scale ◽  
Protein Complexes ◽  
Normal Mode Analysis ◽  
Md Simulations ◽  
Supplementary Information ◽  
Mode Analysis ◽  
Analysis Tool ◽  
Link Type ◽  
Supplementary Material ◽  
Anisotropic Network

AbstractSummaryMODE-TASK, a novel software suite, comprises Principle Component Analysis, Multidimensional Scaling, and t-Distributed Stochastic Neighbor Embedding techniques using molecular dynamics trajectories. MODE-TASK also includes a Normal Mode Analysis tool based on Anisotropic Network Model so as to provide a variety of ways to analyse and compare large-scale motions of protein complexes for which long MD simulations are prohibitive.Availability and ImplementationMODE-TASK has been open-sourced, and is available for download from https://github.com/RUBi-ZA/MODE-TASK, implemented in Python and C++.Supplementary informationDocumentation available at http://mode-task.readthedocs.io.

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