Re: [gmx-users] COEFFICIENT FOR LINEAR INTERACTION ENERGY IN PROTEIN LIGAND COMPLEX

[Vytautas Rakeviius]

Hello,
Here one recent paper with new parameters for LIE 
derived:https://www.ncbi.nlm.nih.gov/pubmed/26373640You just extract energy 
terms and then do some MLR fitting with R or something. Maybe even recent 
version of MS Excel can do this.


 

On Thursday, March 23, 2017 7:24 AM, Neha Gupta  
wrote:
 

 Hi gromacs users,

How to derive Linear Interaction Energy Coefficients for protein ligand
complex?

Since the parameters vary for different force fields, how to approach this
problem?

Can anyone suggest relevant papers?

Thanks
Neha
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[gmx-users] COEFFICIENT FOR LINEAR INTERACTION ENERGY IN PROTEIN LIGAND COMPLEX

[Neha Gupta]

Hi gromacs users,

How to derive Linear Interaction Energy Coefficients for protein ligand
complex?

Since the parameters vary for different force fields, how to approach this
problem?

Can anyone suggest relevant papers?

Thanks
Neha
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