All-atom empirical potential for molecular modeling and dynamics studies of proteins

Article Abstract:

A study was conducted to develop novel protein parameters for the all-atom empirical energy function in the CHARMM program. The parameter evaluation focused on a self-consistent approach designed to realize a balance between the internal and interaction terms of the force field and interactions associated with solvents and solutes. The parameters were then obtained by fitting an extended set of experimental and ab initio results. In addition, internal parametrizations were selected to duplicate geometries from crystal structures, Raman spectroscopic data and ab initio computations.

Proteins

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Gas/solid system involving scandia (Sc2O3) particles

Article Abstract:

A study was conducted to analyze the spectral dependencies of the quantum yields of photoadsorption of donor molecules on the surfaces of Sc2O3 particulates during excitation in the spectral absorption area of photogenerated hole color centers. Results indicated that the quantum yields of photoadsorption correlated with the efficiency of the photophysical processes associated with carrier photogeneration and carrier transport toward the particle surface.

Hydrogen, Photochemical research

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Influence of solid solution formation on polarity: Molecular modeling investigation of the system 4-chloro-4'-nitrostilbene/4,4'-dinitrostilbene

Article Abstract:

Growth-induced polarity formation in solid solutions composed of dipolar 4-chloro-4'-nitrostilbene molecules and nonpolar 4,4'-dinitrostilbene molecules is investigated by means of two molecular modeling procedures. The study highlights the fact that a solid solution crystal may not be a homogenous entity and that surface effects arising during slow growth can have an impact on solid state properties.

Solid state chemistry, Properties, Nitroso compounds, Molecular modeling

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