The R.E.D. Tools: Advances in RESP and ESP charge derivation and force field library building

Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone proc...

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Hlavní autoři: Dupradeau, François-Yves, Pigache, Adrien, Zaffran, Thomas, Savineau, Corentin, Lelong, Rodolphe, Grivel, Nicolas, Lelong, Dimitri, Rosanski, Wilfried, Cieplak, Piotr
Médium: Artigo
Jazyk:Inglês
Vydáno: 2010
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Article
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC2918240/
https://ncbi.nlm.nih.gov/pubmed/20574571
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c0cp00111b
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