Open AccessEstimating pKa shifts of encapsulated drugs through a CpHMD approach.
Author(s) -
Diogo Reis,
Miguel Machuqueiro,
Diogo Vila-Viçosa
Publication year - 2018
Publication title -
proceedings of mol2net 2018, international conference on multidisciplinary sciences, 4th edition
Language(s) - English
Resource type - Conference proceedings
DOI - 10.3390/mol2net-04-06104
Subject(s) - cationic polymerization , combinatorial chemistry , molecule , chemistry , titration , solubility , bioavailability , drug design , cucurbituril , rational design , computational chemistry , molecular dynamics , nanotechnology , organic chemistry , supramolecular chemistry , materials science , bioinformatics , biology