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Internal Coordinate Mechanics

Known as: ICM 
ICM stands for Internal Coordinate Mechanics and was first designed and built to predict low energy conformations of molecules by sampling the space… Expand
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Related topics

Related topics

4 relations
Computational chemistryForce field (chemistry)ICM-BrowserMolecular mechanics

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2010
2010
Docking arachidonic acid to 8R-lipoxygenase using internal coordinate mechanics
Human lipoxygenases (LOX) play important roles in the biosynthesis of leukotrienes which contribute to inflammation in asthma and… Expand
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2009
2009
Solvation Energy Calculation Based on Electronegativity Equalization Method's (EEM) Charges, Internal Coordinate Mechanics's (ICM) Charges and Charges Based on Partition Coefficients
Although there is no absolutely precise method for charge determination, QM methods are considered to be sufficiently accurate… Expand
2009
2009
Lonazolac analogues: molecular modeling, synthesis, and in vivo anti-inflammatory activity
A novel series of 1,3-diarylpyrazole derivatives (4–8), analogues to lonazolac, were designed, synthesized, and evaluated for… Expand
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2008
2008
Molecular recognition of long chain fatty acids by peroxisome proliferator-activated receptor α
In the present study, flexible ligand docking and multiple scoring were used to study the binding of long-chain fatty acid (LCFAs… Expand
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2006
2006
Metabolism of Bergamottin by Cytochromes P 450 2 B 6 and 3 A 5
Cytochromes P450 (P450) 2B6 and 3A5 are inactivated by bergamottin (BG). P450 2B6 metabolized BG primarily to M3 and M4 and one… Expand
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Review
2005
Review
2005
The Challenge of Considering Receptor Flexibility in Ligand Docking and Virtual Screening
Computational ligand docking and screening is widely employed throughout the pharmaceutical industry to speed up the drug… Expand
2002
2002
Computational structural proteomics and virtual ligand screening
Large scale discovery of new human genes, gene families and isozymes creates an exciting biomedical opportunity. Advanced… Expand
2001
2001
Chemical Enrichment and Energetics of the ICM with Redshift
In this paper we show preliminary results concerning the chemical and energetic enrichment of the ICM by means of supernova… Expand
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1996
1996
A qualitative systems methodological approach to environmental problems: The case of integrated catchment management in Western Australia
Environmental problems are generally regarded as being systemic in nature, yet few systemic management techniques are used in… Expand
1994
1994
Efficient parallelization of the energy, surface, and derivative calculations for internal coordinate mechanics
An efficient algorithm for parallelization of a molecular mechanics program operating in the space of internal coordinates such… Expand
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