M3B: A coarse grain force field for molecular simulations of Malto-Oligosaccharides and their water mixtures

Article Abstract:

Presenting a coarse grain model and force field for Alpha(1 "Yields" 4) D-glucans and their water mixtures that retains sufficient detail to represent the helical structure of the oligosaccharides and to describe glass formation is investigated. These results suggest that these characteristic physical properties of carbohydrates can be described well without the use of explicit hydrogen bonds or electrostatics and without introducing explicit directional forces in the nonbonded interactions.

Pharmaceutical Preparation Manufacturing, Pharmaceutical preparations, Carbohydrates, Oligosaccharides, Chemical properties

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Compressibility of cavities and biological water from voronoi volumes in hydrated proteins

Article Abstract:

A theoretical approach is developed to use compressibility to interpret the volumetric experiments on proteins. New fluctuation formulas are derived to compute from one molecular dynamics simulation at a given pressure the protein intrinsic compressibility, beta(sub p), and the compressibility of surface, or biological water, beta(sub pw).

Proteins, Properties

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Atomistically modeling the chemical potential of small molecules in dense systems

Article Abstract:

A simple grid-search test was made to enhance the efficiency of the ordinary wisdom-test-particle insertion approach. Speed-up factors of up to 100 allowed the excess chemical potential to be compounded in this dense system, maintaining the simplicity of widom's method.

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