[AMBER] The application of QM/MMGBSA in the evaluation of protein stability, is it reasonable?

From: Xinheng He <he-xinheng.foxmail.com>
Date: Fri, 14 Jan 2022 14:32:49 +0800

&nbsp; &nbsp; I'm currently estimating the stability of a protein and its mutants via MMGBSA. In this way, I generate the complex file only with protein and input the solvated file and the complex file to MMPBSA.py practically. Because I want to estimate the mutated sites accurately, I set the mutated sites to be calculated in QM theory. Surprisingly, the QM estimation is closer to the experimental result than the normal MM result. However, I've searched previous researches but only MMGBSA for stability and QM/MMGBSA for ligand binding were found. Thus, I wonder, is it reasonable for a QM calculation on mutated sites for the estimation of protein stability? I mailed to you for some ideas for this confusing problem and many thanks for any reply :)

Yours sincerely,
Xinheng He

     reasonable&nbsp;&nbsp;[ˈriːznəbl]&nbsp; 详细X

        adj. 有道理的,合情理的;(人)通情达理的,讲道理的;适度的,合适的;(价格)公道的;还算好的,尚可的;相当大的,(数量)不少的
        Reasonable: 合理

reasonable price: 价格公道

Reasonable Doubt: 合理怀疑
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Received on Thu Jan 13 2022 - 23:00:02 PST
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