© 2016 Jesse A. Johnson ALL RIGHTS RESERVED Page 1 © 2016 Jesse A. Johnson ALL
RIGHTS RESERVED Page 2 Page 3 IMPROVING STATISTICAL MECHANICAL SOLVATION …

We present improved algorithms for the SMx (x= 1, 1a, 2, 3) solvation models presented
previously [see the overview in CJ Cramer and DG Truhlar, J. Comp.‐Aided Mol. Design, 6 …

'What about the solvent?'Every theoretician or computational chemist who has ever given a
seminar expects this awkward question from some sceptic in the back row. For it is true that …

Jason Wagoner and Nathan A. Baker, "Solvation forces on biomolecular structures: A comparison
of explicit solvent and Poiss Page 1 Erratum Solvation Forces on Biomolecular Structures: A …

Solvation effects are essential components of all liquid-state chemistry, and it is impossible
to understand liquid-phase organic, biological, or inorganic chemistry without including …

The majority of organic and inorganic chemical reactions relevant for synthesis or industrial
applications take place in the solution phase. Similarly, almost all biological reactions …

This invention is a method for equilibrium solvation-site analysis for biomolecules. The
method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions …

The entropies of molecules in solution are often calculated using gas phase formulas. It is
assumed that, because implicit solvation models are fitted to reproduce free energies, this is …

We present an effective theory for water. Our goal is to formulate on accurate model for the
effects of solvation on protein dynamics, without incurring the huge computational cost and …

Successful applications of molecular dynamics (MD) to study the structure and function of a
biomolecule depend on the quality of the underlying force field and the sampling efficiency …