Force fields for nitriles

Force fields for protein simulations.

A solvatochromic model calibrates nitriles' vibrational frequencies to electrostatic fields.

Electrostatic interactions provide a primary connection between a protein's three-dimensional structure and its function. Infrared probes are useful because vibrational frequencies of certain chemical groups, such as nitriles, are linearly sensitive to local electrostatic field and can serve as a molecular electric field meter. IR spectroscopy has been used to study electrostatic changes or flu...

Protein Force Fields

Proteins are arguably the most chemically, structurally, and functionally diverse of the biologically relevant macromolecules. In biological systems, amino acids, the smallest common subunit of proteins, function as intermediates for a variety of biosynthetic pathways, can be diverted for use as sources of energy, and function as neurotransmitters. Polypeptides, containing from two to approxima...

Polarizable force fields.

Standard force fields used in biomolecular computing describe electrostatic interactions in terms of fixed, usually atom-centered, charges. Real physical systems, however, polarize substantially when placed in a high-dielectric medium such as water--or even when a strongly charged system approaches a neutral body in the gas phase. Such polarization strongly affects the geometry and energetics o...

Tailored Force Fields for Space-Based Construction

In Space, minor forces exerted over long periods can produce major results. Force fields of various kinds can be used to build large structures, superseding the human-intensive construction techniques of today. In this paper we consider how several techniques now used in other fields can be generalized and applied to Space-based construction. Radiation pressure exerted by coherent beams on scat...