Electronic control of single-molecule dynamics

Article Abstract:

The electronic control of single-molecular dynamics in the gas and liquid phases, and on surfaces is reviewed. The ability to combine the electronic excitation, the lateral and vertical displacement, and the vibrational spectroscopy of reactants and products enables investigation in incredible detail of chemical reactions at the level of individual molecules leading to the energy and the spatial localization of the electronic excitation inside the molecule to be used as parameters of control.

Electrons, Vibrational spectra, Chemical properties

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Structure and dynamics of zeolites investigated by molecular dynamics

Article Abstract:

Molecular dynamic simulations can reveal important details about the structure and function of zeolites in the presence of reactants. The microcrystalline structure of zeolites makes them useful as catalysts, molecular sieves, ion exchangers, and adsorbents. Simulations can determine the position and linear motion of particles within a zeolite system, the diffusion dynamics within the cavities and channels of the microcrystals, and molecular dynamics at varying temperatures.

Zeolites, Diffusion, Diffusion (Physics)

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Site-specific thermodynamics: understanding cooperativity in molecular recognition

Article Abstract:

Site-specific thermodynamics supports a conventional theory of cooperativity in a variety of systems while extending treatments based on global effects. It can be utilized to evaluate mutational effects in proteins and prove the viability of techniques for the study of ligand binding processes. It can also be used in studying structure-function relations, protein stability, ligand recognition, and molecular recognition in nucleic acids.

Proteins, Ligand binding (Biochemistry), Thermodynamics

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