The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

This review focuses on the development of molecular mechanics (MM) models for molecules
found in coordination chemistry, primarily the complexes of a single metal ion with organic …

In principle, quantum mechanicsdescribes molec-ular interactions with sufficient accuracy
but at the cost of extremely complicated and time-consuming numerical calculations …

Quantum chemical computations on a subset of a large molecule can be performed, at the
neglect of diatomic differential overlap (NDDO) level, without further approximation provided …

Self-organizing molecular field analysis (SOMFA) is a novel technique for three-dimensional
quantitative structure− activity relations (3D-QSAR). It is simple and intuitive in concept and …

The problem of generating high-quality atomic charges valid over a range of conformations
has been addressed using two related methods which both employ a constrained …

The DNA-binding properties of many ligands can be rationalized on the basis of their
structural and electronic complementarity with the functional groups present in the minor and …

This study reports the parametrization of the HF/6‐31G (d) version of the MST continuum
model for n‐octanol. Following our previous studies related to the MST parametrization for …

It is generally thought that noncovalent forces dominate receptor-drug interactions, and that
these forces can be described in terms of steric and electrostatic effects. In an attempt to …

The suitability of the self-consistent reaction field (SCRF) strategy for the study of solutes in
chloroform solution has been examined. The SCRF method developed by Miertus, Scrocco …