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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 ...
Structure and weak hydrogen bonds in liquid acetaldehyde
(2004-08-30)
Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical ...
Investigation on the structure of liquid N-methylformamide-dimethylsulfoxide mixtures
(Elsevier B.V., 2011-03-18)
The structures of liquid mixtures of N-methylformamide (NMF) and dimethyl sulfoxide (DMSO) at two concentrations (80% and 50% NMF) are investigated using a combination of neutron diffraction augmented with isotopic ...
Investigation on the structure of liquid N-methylformamide-dimethylsulfoxide mixtures
(Elsevier B.V., 2011-03-18)
The structures of liquid mixtures of N-methylformamide (NMF) and dimethyl sulfoxide (DMSO) at two concentrations (80% and 50% NMF) are investigated using a combination of neutron diffraction augmented with isotopic ...
Electronic structure of polyacetylene with bonded oxygen
(1992-09-01)
In this work we have studied the electronic structure of finite polyacetylene chains with structural oxygen-bonding models following data from 13C-NMR experiments. We have used a combination of Austin Method One and ...
On the hydrogen bonding between N-methylformamide and acetone and tetrahydrofuran
(Elsevier B.V., 2014-04-15)
Liquid mixtures of N-methylformamide (NMF)-acetone (ACT) and NMF-tetrahydrofuran (THF) 20 mol% NMF have been investigated using Monte Carlo simulations, aiming to obtain new details on the hydrogen bonding donation of the ...
The crystal structure of the hydrogen bonded molecular adduct thiobisphthalimide diphenylamine
(1991)
The structure of the complex (PHL)2S. HN(C6H5)2 has been determined by single-crystal X-ray diffraction methods. The compound crystallizes in the triclinic system, space group P 1, with unit cell dimensions a = 896. 1, b ...
Shear bond strength of aesthetic materials bonded to Ni-Cr alloy
(Elsevier B.V., 2003-03-01)
Objectives. This study was undertaken to evaluate the shear bond strength of four materials used as aesthetic material bonded to Ni-Cr alloy.Methods. Sixty-eight alloy discs were prepared and divided equally into four ...
Shear bond strength of aesthetic materials bonded to Ni-Cr alloy
(Elsevier B.V., 2003-03-01)
Objectives. This study was undertaken to evaluate the shear bond strength of four materials used as aesthetic material bonded to Ni-Cr alloy.Methods. Sixty-eight alloy discs were prepared and divided equally into four ...
Analysis of proton NMR in hydrogen bonds in terms of lone-pair and bond orbital contributions
(Wiley, 2015-11)
NMR spectroscopic parameters of the proton involved in hydrogen bonding are studied theoretically. The set of molecules includes systems with internal resonance-assisted hydrogen bonds, internal hydrogen bonds but no ...