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I have reviewed few research articles regarding the relation between the HOMO-LUMO energy gap and stability of the molecule. In most of the articles they have related the HOMO energy level with...
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Hi, I need to study the antioxidant activity of my compound in gas and solvent phases. For that purpose, I have used the following equations to calculate the thermodynamical parameters that are...
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Hi, I'm am working with irreversible enzyme inhibitors. I'm using GROMACS for my MD simulation. I need to know how to create a topology for the covalent inhibitors whether the topology for...
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