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- W2025208795 abstract "We are currenctly developing a hybrid theoretical and numerical model for aggregate statistics of protein solutions as a function of ion density and pH. Our goal is to create a coarse-grained description, a qualitative model that captures the fundamental properties for a wide class of systems. We concentrate on modeling the field of inter-protein electrostatic interactions. There are numerous ways of doing this, all involving different levels of discretization and approximation to the fields and forces involved. We use a non-linear Poisson-Boltzmann equation to fit a (small) set of discretized “macro-charges”, a new fit for each solvent and pH. The idea is that these “toys” will give a rough idea of the thermodynamic quantities of a protein solution in bulk, pointing the way for more detailed experiments both in vivo and in silico. Many typical treatments for a large number of particles consider either an isotropic contribution or an all atom-approach (with fewer particles). We seek the median of these extremes to capture a bit more realism without expense of the models simplicity. Once the field has been approximated we run a battery of Monte-Carlo experiments to determine thermodynamic variables (such as the average energy, specific heat and the second virial coefficent). Qualitative structural parameters, such the radial distribution function are calculated and correlated to small angle scattering experiments." @default.
- W2025208795 created "2016-06-24" @default.
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- W2025208795 date "2013-01-01" @default.
- W2025208795 modified "2023-10-18" @default.
- W2025208795 title "Anisotropic Models of Charged Protein Solutions" @default.
- W2025208795 doi "https://doi.org/10.1016/j.bpj.2012.11.313" @default.
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