EventsMOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed.
Event submissions
Published
with-doi10.3390/mol2net-05-06770
This submission belongs to the session 07. CHEMBIOMOL-05: Chem. Biol. & Med. Chem. Workshop, Bilbao-Lisboa, Portugal-Rostock, Germany, Galveston, Texas, USA, 2019 of the event MOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed.
Published date
26 Dec, 2019
Citation
Diogo M. C. Reis, Miguel Machuqueiro, Diogo Vila-Viçosa, <span>p</span><em>K</em><sub><span>a</span></sub><span> shifts calculations of encapsulated drugs through a CpHMD approach.</span>, in Proceedings of MOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed., 20 March–20 December 2019, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-05-06770
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pKa shifts calculations of encapsulated drugs through a CpHMD approach.

Diogo M. C. Reis 1
image
Miguel Machuqueiro 1
Diogo Vila-Viçosa 1
1. Centro de Química e Bioquímica and BioISI - Biosystems and Integrative Sciences Institute, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal
Abstract
Keywords
Molecular machines
drug encapsulation
cucurbituril
pKa shifts
constant-pH molecular dynamics
Manuscript
Abstract EJIBCE19.pdf