We propose a novel approach toward calculating activation and reaction volumes based on MD simulations of reaction systems. The accuracy of the calculated volumes, verified by the comparison to the experimental data, is suitable for quantitative analysis of the experimental volumes of activations in terms of structural parameters of the corresponding transition states.

conventional treatment of naja naja oxiana (nno) envenoming requires large volumes of equine antivenin raised against nno crude venom. the poor efficiency of this antivenin is assumed to be due to the high molecular weight non-toxic proteins, a strong immunogen, present in the crude venom. these proteins cause depression of antibody formation against the low molecular weight toxic components of...