PyGBe: Python, GPUs and Boundary elements for biomolecular electrostatics
نویسندگان
چکیده
منابع مشابه
Computational methods for biomolecular electrostatics.
An understanding of intermolecular interactions is essential for insight into how cells develop, operate, communicate, and control their activities. Such interactions include several components: contributions from linear, angular, and torsional forces in covalent bonds, van der waals forces, as well as electrostatics. Among the various components of molecular interactions, electrostatics are of...
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The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule’s ubiquitous atomic charges and polar chemical groups. In this work, we investigate a simple approach to numerical calculation of this model using boundary-integral eq...
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ژورنال
عنوان ژورنال: The Journal of Open Source Software
سال: 2016
ISSN: 2475-9066
DOI: 10.21105/joss.00043