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Stroet et al., 2017 - Google Patents

Optimization of empirical force fields by parameter space mapping: A single-step perturbation approach

Stroet et al., 2017

Document ID
16077016334432325839
Author
Stroet M
Koziara K
Malde A
Mark A
Publication year
Publication venue
Journal of chemical theory and computation

External Links

Snippet

A general method for parametrizing atomic interaction functions is presented. The method is based on an analysis of surfaces corresponding to the difference between calculated and target data as a function of alternative combinations of parameters (parameter space …
Continue reading at pubs.acs.org (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
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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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