Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes

Water complexes of cytochrome P450: insights from energy decomposition analysis.

Water is a small molecule that nevertheless perturbs, sometimes significantly, the electronic properties of an enzyme's active site. In this study, interactions of a water molecule with the ferric heme and the compound I (Cpd I) intermediate of cytochrome P450 are studied. Energy decomposition analysis (EDA) schemes are used to investigate the physical origins of these interactions. Localized m...

Ultra-Low-Energy DSP Processor Design for Many-Core Parallel Applications

Background and Objectives: Digital signal processors are widely used in energy constrained applications in which battery lifetime is a critical concern. Accordingly, designing ultra-low-energy processors is a major concern. In this work and in the first step, we propose a sub-threshold DSP processor. Methods: As our baseline architecture, we use a modified version of an existing ultra-low-power...

Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters.

The use of background molecular charge to incorporate environmental effects on a molecule or active site is widely employed in quantum chemistry. In the present article we employ this practice in conjunction with many-body expansions. In particular, we present electrostatically embedded two-body and three-body expansions for calculating the energies of molecular clusters. The system is divided ...

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.

We show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion are obtained from calculations on monomers, dimers, etc., acted on by an approximate representat...

Analyses and Applications of Metalloprotein Complexes