Progress in the prediction of pKa values in proteins.
Progress in the prediction of pKa values in proteins.
复制标题
DOI：
10.1002/prot.23189
复制
发表时间：
2011-12
影响因子：
2.9
通讯作者：
Word, J. Michael
中科院分区：
文献类型：
--
作者：
Alexov, Emil;Mehler, Ernest L.;Baker, Nathan;Baptista, Antonio M.;Huang, Yong;Milletti, Francesca;Nielsen, Jens Erik;Farrell, Damien;Carstensen, Tommy;Olsson, Mats H. M.;Shen, Jana K.;Warwicker, Jim;Williams, Sarah;Word, J. Michael
The pKa-cooperative aims to provide a forum for experimental and theoretical researchers interested in protein pKa values and protein electrostatics in general. The first round of the pKa-cooperative, which challenged computational labs to carry out blind predictions against pKas experimentally determined in the laboratory of Bertrand Garcia-Moreno, was completed and results discussed at the Telluride meeting (July 6–10, 2009). This paper serves as an introduction to the reports submitted by the blind prediction participants that will be published in a special issue of PROTEINS: Structure, Function and Bioinformatics. Here we briefly outline existing approaches for pKa calculations, emphasizing methods that were used by the participants in calculating the blind pKa values in the first round of the cooperative. We then point out some of the difficulties encountered by the participating groups in making their blind predictions, and finally try to provide some insights for future developments aimed at improving the accuracy of pKa calculations.
登录
查看更多内容
影响因子：
3.4
作者：
Archontis, G;Simonson, T
通讯作者：
Simonson, T
影响因子：
2.9
作者：
BASHFORD, D;KARPLUS, M
通讯作者：
KARPLUS, M
影响因子：
2.9
作者：
Antosiewicz, J;McCammon, JA;Gilson, MK
通讯作者：
Gilson, MK
影响因子：
5.6
作者：
ANTOSIEWICZ, J;MCCAMMON, JA;GILSON, MK
通讯作者：
GILSON, MK
影响因子：
2.9
作者：
Bas, Delphine C.;Rogers, David M.;Jensen, Jan H.
通讯作者：
Jensen, Jan H.