We describe the development, current features, and some directions for future development
of the Amber package of computer programs. This package evolved from a program that was …

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Molecular mechanics models have been applied extensively to study the dynamics of proteins
and nucleic acids. Here we report the development of a third-generation point-charge all-…

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Electrochemical conversion of CO 2 holds promise for utilization of CO 2 as a carbon
feedstock and for storage of intermittent renewable energy. Presently Cu is the only metallic …

Electroreduction of carbon dioxide into higher-energy liquid fuels and chemicals is a promising
but challenging renewable energy conversion technology. Among the electrocatalysts …

We report here an efficient implementation of the finite difference Poisson–Boltzmann solvent
model based on the Modified Incomplete Cholsky Conjugate Gradient algorithm, which …

Electroreduction of CO 2 has potential for storing otherwise wasted intermittent renewable
energy, while reducing emission of CO 2 into the atmosphere. Identifying robust and efficient …

The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been
widely applied as an efficient and reliable free energy simulation method to model …