Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

Computer simulations in molecular biophysics describe in atomic detail the structure,
dynamics, and function of biological macromolecules. To assess the quality of these models …

In this work, the effect of temperature on adsorption of CO2, CH4, CO, and N2 and
separation of their binary mixtures in ZIF-8 were investigated using experimental …

Several thousands of metal organic frameworks (MOFs) have been reported to date, but the
information on H2/N2 separation performances of MOF membranes is currently very limited …

MYOGLOBIN is a globular haem protein that reversibly binds lig-ands such as O2 and CO.
Single photons of visible light can break the covalent bond between CO and the haem iron …

Carbon monoxide (CO) is a byproduct of the incomplete combustion of carbon-based fuels,
such as wood, coal, gasoline, or natural gas. As incomplete combustion in a fire accident or …

Aqueous solvation free energies of adsorption have recently been measured for phenol
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …

One of the most promising technologies, with a low energy penalty, for CO2 capture from
diverse gas mixtures is based on the adsorption process using adsorbents. Many efforts are …

The nature of ligand motion within proteins has been investigated by measuring
femtosecond time-resolved infrared (IR) spectra of CO photodissociated from the haem of …

Grand canonical Monte Carlo simulations were conducted to systematically evaluate the
adsorption separation of three binary mixtures, CO2/CO, C2H4/CO2, and C2H4/C2H6, in a …