e^(∆G/(RT))
>>>
>>> Kd= e^(-76600/(83144*298.15)) = 3.8032908e-14 M
>>>
>>> The real value is 0.76 uM...
>>>
>>> Where have I gone wrong?
>>>
>>> Many Thanks
>>> Alex
>>>
&g
_gmx-users-boun...@maillist.sys.kth.se] on behalf of Warren Gallin
[wgal...@ualberta.ca]
Sent: Monday, March 02, 2015 11:38 AM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella Sampling result
The equation you refer to is:
∆G=RTln(Kd) [The extra factor in the Wikipedia entry is unnecessary, sinc
e
> [gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Warren
> Gallin [wgal...@ualberta.ca]
> Sent: Monday, March 02, 2015 11:38 AM
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] Umbrella Sampling result
>
> The equation you refer to is:
>
> ∆G=RT
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
[gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Warren Gallin
[wgal...@ualberta.ca]
Sent: Monday, March 02, 2015 11:38 AM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella Sampling result
The
The equation you refer to is:
∆G=RTln(Kd) [The extra factor in the Wikipedia entry is unnecessary, since
there is no actual unit for the “concentration terms” ; the relevant number is
activity, which is dimensionless and which approaches the numerical value of
the concentration when the conce
Dear gmx-users
Is it possible to produce a valid dissociation constant value from gibbs free
energy value produced from umbrella sampling?
The equation is given at the bottom of the this wikipedia page:
http://en.wikipedia.org/wiki/Binding_constant
Is the concentration term vital since the lig
