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CARBOHYDRATE RESEARCH (2014)
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H++3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations
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Gabedit-A Graphical User Interface for Computational Chemistry Softwares
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JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling
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Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
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Accounting for Ligand Conformational Restriction in Calculations of Protein-Ligand Binding Affinities
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The Protein Data Bank
HM Berman et al.
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