This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

Essentials of Computational Chemistry provides a balanced introduction to this dynamic
subject. Suitable for both experimentalists and theorists, a wide range of samples and …

Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …

Tryptophan fluorescence wavelength is widely used as a tool to monitor changes in proteins
and to make inferences regarding local structure and dynamics. We have predicted the …

A new implementation of analytical gradients for the polarizable continuum model is
presented, which allows Hartree‐Fock and density functional calculations taking into …

The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

Enzymatic reactions play a fundamentally important role in controlling and performing most
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …

The issues of electronic polarizability in molecular dynamics simulations are discussed. We
argue that the charges of ionized groups in proteins, and charges of ions in conventional …

Empirical force field‐based studies of biological macromolecules are becoming a common
tool for investigating their structure–activity relationships at an atomic level of detail. Such …