Distribution, structure, and dynamics of cesium and iodide ions at the H2O-CCl4 and H2O-vapor interfaces

Article Abstract:

Molecular dynamics simulations utilizing many-body potentials of H2O-CCl4 and H2O-vapor interfaces is conducted at different cesium and iodide ion concentrations to compare ion distribution, interfacial orientation and dynamics. It was found that cesium was repelled by both interfaces and iodide was active at both interfaces, but to a much greater degree at the H2O-vapor interface and for the H2O-CCl4 interface there was compensation between these strong hydrogen bonds and short to moderate ranged repulsion between iodide and CCl4.

Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Industrial inorganic chemicals, not elsewhere classified, Cesium, Water chemistry, Iodides

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A predictive model of strong hydrogen bonding in proteins: The N(super delta1)-H-O(super delta1) hydrogen bond in low-pH alpha chymotrypsin and alpha-lytic protease

Article Abstract:

A computational QM/MM methodology for the systematic study of various structural and spectroscopic properties of strong hydrogen bonds in enzymes is presented. The theoretical model is applied to the N(super delta1)-H-O(super delta1) hydrogen bond between His57 and Asp102 in the active sites of low-pH alpha-chymotrypsin and alpha-lytic protease.

Optical properties, Chymotrypsin

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H and other transfers in enzymes and in solution: theory and computations, a unified view. 2. Applications to experiment and computations

Article Abstract:

A model is proposed for deriving protein reorganization energy from the approach based on a bond-length difference reaction coordinate, particularly on an electronically adiabatic surface with the aim to evaluate the applicability of the quadratic free-energy expression for the protein reorganization.

All Other Basic Organic Chemical Manufacturing, Enzymes for Food Processing, Analysis, Protein research, Chemical bonds

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