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Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites.
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Open AccessEmpirical charges for chemoinformatics applications
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Channels and pores in biomacromolecules (proteins, nucleic acids and their complexes) play significant biological roles, e.g., in molecular recognition and enzyme substrate specificity.
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The acid dissociation constant p K a is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p K ...
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Open AccessSearching for tunnels of proteins – comparison of approaches and available software tools
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Open AccessQSPR designer – employ your own descriptors in the automated QSAR modeling process
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Open AccessSiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs
