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Halogen bonds in (bio)chemical systems: a theoretical approach for ‘real world’ applications

Faculdade de Ciências da Universidade de Lisboa
Project classification

Scientific area

1.4 Chemical sciences

Discipline(s)

Physical chemistry, Polymer science, Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)

Project description

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

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