Small Molecule Constructor Application

A toolkit for developing and deploying protein structure algorithms.

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#4 Small Molecule Constructor Application

Status: open

Owner: nobody

Labels: Applications (4)

Priority: 5

Updated: 2008-07-10

Created: 2008-07-10

Creator: deacon_sweeney

Private: No

Small-molecule construction graphical user interfaces usually contain a variety of buttons that a user can select to attach atoms to existing atom frameworks. Torsion angles can typically be rotated, and atom and bond types changed. Protonation of hydrogen-bondable groups is already available in SPADE and can be extended to cover full hydrogen placement with a pKa calculator. This package will rely on there being both an electrostatic field calculation and a molecular mechanics tool for energy minimization.

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deacon_sweeney - 2008-07-10

summary: Small Molecule Construction --> Small Molecule Constructor Application
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Small Molecule Constructor Application

A toolkit for developing and deploying protein structure algorithms.

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#4 Small Molecule Constructor Application

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