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Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition
(2015)
A MD simulation protocol was developed to
model halogen bonding in protein–ligand complexes by
inclusion of a charged extra point to represent the anisotropic
distribution of charge on the halogen atom. This
protocol ...
Targeting Protein Pockets with Halogen Bonds
(Women in Bioinformatics & Data Science, 2021)
Halogen bonds (X-bonds) are directional interactions involving an attractive force between an electrophilic region on the halogen and interaction partners with nucleophilic properties, X-bond has gained recognition as an ...
Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
(Brasil, 2012)
In this study, a theoretical investigation of traditional dihydrogen bonds and novel alkali–halogen bonds was performed in relation to the formation of NaH⋯HCF3 and NaH⋯HCCl3 binary and NaH⋯2(HCF3) and NaH⋯2(HCCl3) ternary ...
Temperature analysis during bonding of brackets using LED or halogen light base units
(2005-02-01)
The purpose of our investigation is to compare the intrapulpal temperature changes following blue LED system and halogen lamp irradiation at the enamel surface of permanent teeth. The fixation of brackets using composite ...
Temperature analysis during bonding of brackets using LED or halogen light base units
(2005-02-01)
The purpose of our investigation is to compare the intrapulpal temperature changes following blue LED system and halogen lamp irradiation at the enamel surface of permanent teeth. The fixation of brackets using composite ...
Halogen Bonds Stabilised by an Electronic Exchange Channel
(Wiley Blackwell Publishing, Inc, 2021-01)
The σ-hole is an important concept which has been widely used lately to describe the halogen bond (XB) essentially as electrostatic in nature. However, this idea is not free of controversy. For the sake of this work, ...