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pro vyhledávání: '"Delphine C. Bas"'
Autor:
Delphine Dorison-Duval, Christophe Chipot, Pierre Andre Raymond Bruneau, Stéphanie Moreau, Delphine C. Bas
Publikováno v:
Journal of Medicinal Chemistry, Vol. 45, No 1 (2002) pp. 151-159
The application of statistical simulations to the estimation of transfer free energies of pharmacologically relevant organic molecules is reported. Large-scale molecular dynamics simulations have been carried out on a series of four solutes, viz. ant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::189e6f6e944875902c9a290a3990080d
https://doi.org/10.1021/jm010289a
https://doi.org/10.1021/jm010289a
Publikováno v:
Proteins. 73(3)
The PROPKA method for the prediction of the pK(a) values of ionizable residues in proteins is extended to include the effect of non-proteinaceous ligands on protein pK(a) values as well as predict the change in pK(a) values of ionizable groups on the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b164b61f6a90b78c58d279fbae9b2e83
https://pubmed.ncbi.nlm.nih.gov/18498103
https://pubmed.ncbi.nlm.nih.gov/18498103