Dear all,
I read somewhere that the Zwitterion form of amino acid (AA) is observed in the physiological condition. The structure of AA (in Zwitterion form) which is adsorbed on a nano sheet (NSH) through Molcular Dynamics (MD) simulation, is then relaxed by DFT calculation. I see during the relaxation by DFT the Zwitterion form turns into the neutral form. Would such behavior happen due to absence of water molecules in the DFT calculations which are presented in the MD simulation?
Thanks in advance for your comments..
The proximity of charged functional groups leads to a proton transfer in an in vacuo QM calculation. This does not happen in solution. There is no pH value for which the carboxylic acid and amino groups will simultaneously be neutral in aqueous solution.
The proximity of charged functional groups leads to a proton transfer in an in vacuo QM calculation. This does not happen in solution. There is no pH value for which the carboxylic acid and amino groups will simultaneously be neutral in aqueous solution.
Just one more question: I think this trasformation affects the NSH electronic structure. Is there any way to avoid such transforfamtion? I removed waters to avoid expensive DFT calculations..
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