当前位置: X-MOL 学术J. Chem. Theory Comput. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Correction to "Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides".
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-06-05 , DOI: 10.1021/acs.jctc.0c00500
Plamen Dobrev 1 , Sahithya Phani Babu Vemulapalli 2 , Nilamoni Nath 2, 3 , Christian Griesinger 2 , Gerrit Groenhof 4 , Helmut Grubmüller 1
Affiliation  

Equations 1 and 5 were wrong. The correct equations are(1)and(5)The respective explanation, following eq 1 now reads as follows: “In the present work, f(λ) is further enhanced to serve as a pH correction potential, which provides the free energy difference (given by RT ln 10(pKa,ref – pH)) between the protonation forms of the titrated compound reference state by setting different depths for the two minima of the potential (Figure 2).” None of these corrections changes our results or conclusions. The authors regret that an author was omitted from the manuscript. Gerrit Groenhof is included in the authorship of this Correction. His affiliation is as follows: Nanoscience Center and Department of Chemistry, University of Jyväskylä, P.O. Box 35, 40014, Jyväskylä, Finland This article has not yet been cited by other publications.

中文翻译:

对“探查肽段的显式溶剂恒定pH分子动力学模拟的准确性”的更正。

公式1和5是错误的。正确的方程式为(1)(5)现在,根据等式1的相应解释如下:“在当前工作中,f(λ)进一步增强以充当pH校正电势,从而提供了自由能差(由RT  ln 10(p K a,ref– pH)),通过为电位的两个最小值设定不同的深度来确定滴定化合物参考状态的质子化形式之间的差异(图2)。” 这些更正均不会改变我们的结果或结论。作者感到遗憾的是,作者被手稿遗漏了。Gerrit Groenhof包含在本更正的著作中。他的隶属关系如下:于韦斯屈莱大学纳米科学中心和化学系,芬兰,于韦斯屈莱,邮政信箱35,40014,这篇文章尚未被其他出版物引用。
更新日期:2020-07-14
down
wechat
bug