Scientific area
1.4 Chemical sciences
Discipline(s)
Physical chemistry, Polymer science, Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Project title
Halogen bonds in (bio)chemical systems: a theoretical approach for ‘real world’ applications
Scientific Coordinator's name:
Paulo J. Costa
Scientific Coordinator's e-mail:
pjcosta@fc.ul.pt
Principal R&D Unit:
Centro de Química e Bioquímica (CQB)
Other R&D Units involved in the project:
Other R&D units involved in the project
Project keyword(s)
halogen bods; drug design; target:drug interactions ; molecular dynamics simulations ; quantummechanical calculations ; neurodegenerative diseases
Short abstract and comments
Halogens are capable of establishing a directional, noncovalent interaction, known as halogen bond, XB (an RX...B interaction, where X = Cl, Br, I; B = Lewis base), which is still relatively unexplored. This project will try to overcome limitations of the current theoretical/modeling implementations (force fields) by using a combination of quantum-chemical calculations and molecular dynamics simulations
Potential uses/indications
This project, using a combination of theoretical methods, intends to achieve an increased comprehension of the role of halogen bonds in chemical reactivity and their contribution in modulating drug:target interactions in biomolecular systems. This is highly relevant for drug design applications.
Status
Concluded
Partner Status: Seeking Partners?
Yes
Grant number (QREN, FP7, Eureka, etc)
IF/00069/2014
Last edited on
2016-11-21 18:02:54