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Browsing Scholarly Works, Department of Physics by Subject "calculating pk(a)s"
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H++3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations (2012-07)The accuracy of atomistic biomolecular modeling and simulation studies depend on the accuracy of the input structures. Preparing these structures for an atomistic modeling task, such as molecular dynamics (MD) simulation, ...