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Topic Title: exclusive volume for a molecule
Topic Summary: calculate exclusive volume for a molecule
Created On: 5/3/2010 6:37 PM
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 5/3/2010 6:37 PM
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stll

Posts: 1
Joined: 5/3/2010

Hi There,

I am trying to calculate how much room can a set of molecules reside. e.g. How much room does a system (of 100 ethylene glycol polymers and 1000 water molecules and 100 sodium ions) need to reside? Have you ever working with such type of calculation/estimates? Thanks!

To break down the problem, I am thinking of calculating the minimum exclusive volume for each molecule and add them up -- for the lower limit of the estimate. Though this lower limit may be far less then necessary. Is this a reasonable approach?

For the exclusive volume, I am wondering if "ChemBio3D Ultra" can do it. I tried to plot the "solvent accessible" surface of a polymer, and it gives good surface that looks like what I need. But I have no idea how to calculate the volume enclosed with the surface. Anyone can help me? Thanks!


Thanks for taking time to read!

stll
 5/26/2010 8:43 AM
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CS Aoki

Posts: 4
Joined: 5/7/2009

It sounds like what you need is "Connolly Solvent Excluded Volume". It calculates the volume excluding solvent surface. This is available via Calculations menu>Compute Properties, under "ChemProp Std".

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- CS Support
 8/1/2017 9:35 AM
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SupraRyanMlc

Posts: 1
Joined: 8/1/2017

Hi,

I just found an article where they used the Connolloy Volume to compare it with DOSY experiments. I would like to do the same. I've searched on the internet and I managed to generate the volume around my molecule unfortunately I do not know how to extract any data.

Can somebody help me on that problem?

Thanks

Ryan

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