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IGMPlot: A program to identify, characterize, and quantify molecular interactions
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DOI：10.1002/jcc.27123.png)
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摘要
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We describe the development and features of a program called IGMPlot, which is based on the independent gradient model (IGM) and its local descriptor delta g$$ \delta g $$. The IGM approach analyzes the gradient of the electron density (ED) in a molecular system to identify regions of space where chemical interactions take place. IGMPlot is intended for use by both experimental scientists and theoretical chemists. It is standalone software written in C++, with versions available for multiple platforms. Some key features are: probing and quantifying interactions between two given molecular fragments, determining bond strength (IBSI), estimating the atomic contributions to an intermolecular interaction and preparing data to build 2D and 3D representations of interaction regions. The software has been updated to include new features: critical point analysis of the ED, assessing ED asymmetry of a given bond (PDA) and a new descriptor called qg$$ qg $$ designed to enhance the IGM-delta g$$ \delta g $$ analysis. The program can be found at: .
Keyword:
critical point
electron density
IGMPlot
interaction
noncovalent
期刊
IF:
4.8
论文数:
7.1K
被引数:
6.1W
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