A Hybrid Imperative and Functional Molecular Mechanics Application

Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory.

We here combine the electrostatically embedded multiconfiguration molecular mechanics (EE-MCMM) method for generating global potential energy surfaces in the presence of an electrostatic potential with molecular mechanics (MM). The resulting EE-MCMM/MM method is illustrated by applying it to carry out a molecular dynamics simulation for the symmetric bimolecular reaction Cl(-) + CH3Cl' → ClCH3 ...

Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation

Since in most cases biological macromolecular systems including solvent water molecules are remarkably large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Accordingly, QM calculations that are jointed with MM calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structu...

Safe and Familiar Multi-core Programming by Means of a Hybrid Functional and Imperative Language

Current (heterogeneous) multi-core environments such as gpGPU architectures are hard to program with normal imperative and object-oriented (OO) languages. There are two basic problems to tackle: (1) it is too easy to program race conditions and dead-locks with the available synchronization primitives, and (2) these environments do not support (or support inefficiently) the instructions required...

Hybrid density functional∕molecular mechanics studies on activated adsorption of oxygen on zeolite supported gold monomer.

Density functional theory calculations on oxygen adsorption over gas phase and faujasite supported Au monomer has been studied using hybrid quantum mechanics∕molecular mechanics method, surface integrated molecular orbital molecular mechanics implemented in GAMESS package. Three different oxidation states of Au (0, +1, +3) and three different adsorption modes viz., top, bridge, and dissociative...

The Functional Imperative: Shape!