Reply to Kirkwood

Tom Kirkwood

Tom Kirkwood is Professor of Medicine and Director of the Institute for Ageing and Health at Newcastle University, UK. After training in mathematics and biology at the Universities of Cambridge and Oxford he first worked on the measurement of blood clotting and fibrinolytic factors. Early in his career he began an interest in the biology of ageing which he has followed since 1975. In 1977 he pu...

Kirkwood correlation factors in liquid mixtures from an extended Onsager-Kirkwood-Fröhlich equation.

Two approaches for applying the Onsager-Kirkwood-Fröhlich equation to liquid mixtures are revisited at the light of recent developments leading to the estimation of relative permittivities and refractive indices of thermodynamically ideal liquid mixtures. From the one-liquid approach, the squared permanent dipole moment of the mixture molecular-equivalent species M is demonstrated to be a mole-...

The Authors’ Reply

Equilibrium Molecular Thermodynamics from Kirkwood Sampling

We present two methods for barrierless equilibrium sampling of molecular systems based on the recently proposed Kirkwood method (J. Chem. Phys. 2009, 130, 134102). Kirkwood sampling employs low-order correlations among internal coordinates of a molecule for random (or non-Markovian) sampling of the high dimensional conformational space. This is a geometrical sampling method independent of the p...

Tanford-Kirkwood electrostatics for protein modeling.

Solvent plays a significant role in determining the electrostatic potential energy of proteins, most notably through its favorable interactions with charged residues and its screening of electrostatic interactions. These energetic contributions are frequently ignored in computational protein design and protein modeling methodologies because they are difficult to evaluate rapidly and accurately....