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 …

The interactions of various low-molecular weight substances with DNA are naturally relevant
mechanisms in the cellular cycle and so also used in medicinal treatment. Depending on the …

The Poisson–Boltzmann (PB) continuum solvent model shows considerable promise in
providing a description of electrostatic solvation effects in biomolecules, but it can be …

The dynamics of biological processes depend on the structure and flexibility of the
interacting molecules. In particular, the conformational diversity of DNA allows for large …

Two efficient algorithms have been developed which allow amino acid side chain
conformations to be optimized rapidly for a given peptide backbone conformation. Both …

The pathway for base pair opening within a B-DNA duplex is investigated by theoretical
molecular modeling. The results show that the disruption of a single base pair is …

Photoactive methylene blue is one of the most efficient singlet oxygen generating dyes. It
binds to DNA and induces photosensitized reactions which can be used for sequence …

Base-stacking interactions in canonical and crystal B-DNA and in Z-DNA steps are studied
using the ab initio quantum-chemical method with inclusion of electron correlation. The …

This review attempts a critical stock-taking of the current state of the science aimed at
predicting structural features of proteins from their amino acid sequences. At the primary …

The latest version of JUMNA program for the energy optimisation of nucleic acids and
nucleic acid-ligand complexes is described. The force field used, input and output data …