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Mondal et al., 2019 - Google Patents

Exploring the effectiveness of binding free energy calculations

Mondal et al., 2019

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Document ID
4569258101173209277
Author
Mondal D
Florian J
Warshel A
Publication year
Publication venue
The Journal of Physical Chemistry B

External Links

Snippet

Increasing the accuracy of the evaluation of ligand-binding energies is one of the most important tasks of current computational biology. Here we explore the accuracy of free energy perturbation (FEP) approaches by comparing the performance of a “regular” FEP …
Continue reading at www.ncbi.nlm.nih.gov (HTML) (other versions)

Classifications

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    • G06F19/16—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for molecular structure, e.g. structure alignment, structural or functional relations, protein folding, domain topologies, drug targeting using structure data, involving two-dimensional or three-dimensional structures
    • G—PHYSICS
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    • G06F19/706—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for drug design with the emphasis on a therapeutic agent, e.g. ligand-biological target interactions, pharmacophore generation
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