An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
http://link.springer.com/article/10.1007/s10822-018-0167-1/fulltext.html
Reference71 articles.
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2. Seybold PG, Shields GC (2015) Computational estimation of pKa values. Wiley Interdisc Rev: Comput Mol Sci 5(3):290–297. https://doi.org/10.1002/wcms.1218
3. Wang Y, Xing J, Yuan X, Zhou N, Peng J, Xiong Z, Liu X, Luo X, Luo C, Chen K et al (2015) In silico adme/t modelling for rational drug design. Q Rev Biophys 48(4):488–515. https://doi.org/10.1017/S0033583515000190
4. Hajjar E, Dejaegere A, Reuter N (2009) Challenges in pKa predictions for proteins: the case of asp213 in human proteinase 3. J Phys Chem A 113(43):11783–11792. https://doi.org/10.1021/jp902930u
5. Lee AC, Crippen GM (2009) Predicting pKa. J Chem Inf Model 49(9):2013–2033. https://doi.org/10.1021/ci900209w
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