[gmx-users] Number of glucose molecules

[zaved at tezu.ernet.in]

> Message: 5
> Date: Sun, 9 Sep 2018 02:47:12 -0600
> From: Alex <nedomacho at gmail.com>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Number of glucose molcules
> Message-ID: <870d39f7-471b-93f2-2444-6c432717f188 at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed

Dear Alex

Thank you so much for your kind words.

We are not doing "medical research", we are trying to do and understand
some basic science only.

Are 11 molecules enough to bring about changes in the structure of human
serum albumin in simulation; with 41000 water molecules in the simulation
box. Can you kindly shed some light on it?

Thank You

Regards
Zaved


> People dear to my heart have diabetes, so...
>
> If you do not mind my asking, are you a high school student, or are you
> actually a graduate student/postdoc? If it is the latter, please do the
> humanity favor and send me the name of your advisor, because god forbid
> medical research is done by people with gaps in knowledge of this
> magnitude. I know I have been criticized on this forum for being less
> than polite, but if any of us have a shred of integrity, we must do
> something when medical research is concerned.
>
> If you are a secondary/high school student, the answer is below.
>
> The concentration is c = rho/mu, where rho is your density of 240mg/dL =
> 2.4 g/L and mu = 180.156 g/mol is the molar mass of glucose. This yields
> c = 0.0133M and c times the volume of the box is 11 molecules of glucose.
>
> Alex
>
>
> On 9/9/2018 12:28 AM, zaved at tezu.ernet.in wrote:
>> Dear Gromacs Users
>>
>> I have performed a simulation for native protein using gromacs.
>> Now I want to add glucose molecules (in order to mimic diabetes
>> condition)
>> with eg. 240 mg/dL concentration.
>> Can anyone help me with the calculation of the number of glucose
>> molecules
>> I need to add?
>> The size of the simulation box is 10.98 * 10.98 * 10.98 nm.
>>
>> I appreciate any kind response.
>>
>> Regards
>> Zaved


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