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REVIEW
Contents Vol 67(10)

Predicting pKa in Implicit Solvents: Current Status and Future Directions*

Junming Ho
+ Author Affiliations
- Author Affiliations

Department of Chemistry, Yale University, 225 Prospect Street, New Haven, CT 06520, USA, and Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632. Email: junming.ho@yale.edu




Junming Ho is a graduate of the University of Western Australia and the Australian National University. In 2011, he completed his Ph.D. under the mentorship of Professors Michelle Coote and Christopher Easton, where he developed computational and experimental methods to study substituent effects on amide carbon acidity, and their associated applications in synthesis. He received the 2012 RSC Director's Prize and RACI Cornforth Medal for his doctoral research. During his post-doctoral work at ANU, he applied theory to solve mechanistic problems, and recently co-authored a book chapter in Organic Electrochemistry. He is presently a post-doctoral fellow at Yale University where he is working on biomolecular simulations.

Australian Journal of Chemistry 67(10) 1441-1460 https://doi.org/10.1071/CH14040
Submitted: 27 January 2014  Accepted: 11 February 2014   Published: 22 April 2014

Abstract

Computational prediction of condensed phase acidity is a topic of much interest in the field today. We introduce the methods available for predicting gas phase acidity and pKas in aqueous and non-aqueous solvents including high-level electronic structure methods, empirical linear free energy relationships (LFERs), implicit solvent methods, explicit solvent statistical free energy methods, and hybrid implicit–explicit approaches. The focus of this paper is on implicit solvent methods, and we review recent developments including new electronic structure methods, cluster-continuum schemes for calculating ionic solvation free energies, as well as address issues relating to the choice of proton solvation free energy to use with implicit solvation models, and whether thermodynamic cycles are necessary for the computation of pKas. A comparison of the scope and accuracy of implicit solvent methods with ab initio molecular dynamics free energy methods is also presented. The present status of the theory and future directions are outlined.


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