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Open AccessCorrection to: Optimized SQE atomic charges for peptides accessible via a web application
A Correction to this paper has been published: https://doi.org/10.1186/s13321-021-00528-w
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Open AccessOptimized SQE atomic charges for peptides accessible via a web application
Partial atomic charges find many applications in computational chemistry, chemoinformatics, bioinformatics, and nanoscience. Currently, frequently used methods for charge calculation are the Electronegativity ...
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Open AccessNEEMP: software for validation, accurate calculation and fast parameterization of EEM charges
The concept of partial atomic charges was first applied in physical and organic chemistry and was later also adopted in computational chemistry, bioinformatics and chemoinformatics. The electronegativity equal...
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Open AccessHigh-quality and universal empirical atomic charges for chemoinformatics applications
Partial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules. Recently, these charges have become popular in chemoinform...
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Open AccessAtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules
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 AccessQM quality atomic charges for proteins
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Open AccessEmpirical charges for chemoinformatics applications
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Open AccessConsistency of sugar structures and their annotation in the PDB
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Open AccessMOLE 2.0: advanced approach for analysis of biomacromolecular channels
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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Open AccessPredicting pK a values from EEM atomic charges
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 AccessNemesis - a molecular modeling package
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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 AccessHow the methodology of 3D structure preparation influences the quality of QSPR models?
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Open AccessSiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs
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Open AccessVirtual screening and in silico design of novel inhibitors of bacterial lectins