Chemistry
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Shelling the Voronoi interface of protein-protein complexes predicts residue activity and conservation
The accurate description and analysis of protein-protein interfaces remains a challenging task. Traditional definitions, based on atomic contacts or changes in solvent accessibility, tend to over- ...
Received 21 June 2008 07:12 UTC; Posted 23 June 2008
Posted to: Chemistry, Molecular Cell Biology, Bioinformatics
Predicting the Congener-Specific Environmental Behaviour of Perfluorinated Acid Contaminants Using Semi-Empirical Computational Methods
Perfluorinated acids (PFAs) are contaminants detected worldwide in a range of abiotic and biotic environmental matrices. The two major classes of PFAs include the perfluorinated carboxylic acids (P…
Received 08 June 2008 20:48 UTC; Posted 10 June 2008
Posted to: Chemistry, Earth & Environment
Potential role of 2,2’-biphenylquinones in the carcinogenic/anti-cancer activity of dioxins
Modes of carcinogenicity for the well-known environmental contaminant 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) have been investigated over the past several decades. However, the mechanisms underl…
Received 30 May 2008 03:57 UTC; Posted 31 May 2008
On the Doubly hydrogen bonded dimer of 7-azaindole (0.1 M) as a model for DNA base pairs in acetonitrile solutions at rt
Multiple H-bonded base-pairing as a fundamental element of DNA structure was first described by Watson and Crick using stable keto tautomer forms. In their analysis, they considered the possibility…
Received 29 May 2008 09:25 UTC; Posted 29 May 2008
Posted to: Chemistry
Valid and efficient formula for free energy difference from nonequilibrium work
Atomic force microscopes and optical tweezers afford direct probe into the inner working of single biomolecules by mechanically unfolding them.1-15 Critical to the success of this type of probe i…
Received 26 May 2008 05:35 UTC; Posted 27 May 2008
Posted to: Chemistry, Molecular Cell Biology, Bioinformatics
Chemical Topology of Crystalline Matter and the Transcendental Numbers ϕ , e and π
This work is intended as a review and extension of the seminal work in chemical topology developed by the crystallographer A.F. Wells in the 20th century.
Received 12 May 2008 01:52 UTC; Posted 14 May 2008
Posted to: Chemistry
Compressibility of Calcium Nitride to 137 Kb
A compressibility study was carried out of calcium nitride using a powdered sample in a diamond anvil cell with a Debeye-Scherrer camera at Cornell High Energy Synchrotron Source (CHESS) in 1992. T…
Received 08 May 2008 17:56 UTC; Posted 09 May 2008
Posted to: Chemistry
Steroid substrate-induced epimerase mechanism in the active site of the human 11β-hydroxysteroid dehydrogenase type 1
Cytochrome P4507B1 7α-hydroxylates dehydroepiandrosterone (DHEA), epiandrosterone (EpiA) and 5α-androstane-3β,17β-diol (Adiol). 11β-Hydroxysteroid dehydrogenase type 1 (1…
Received 06 May 2008 16:23 UTC; Posted 06 May 2008
Posted to: Chemistry, Pharmacology
A reassessment of the Carnot cycle and the concept of entropy
It is argued that the Carnot cycle is a highly inaccurate representation of a steam engine, and that the net work obtained in its operation would be zero. This conclusion is also supported by an el…
Received 02 May 2008 09:17 UTC; Posted 02 May 2008
Posted to: Chemistry
Tautomeric Equilibria Studies by Mass Spectrometry
Tautomerism in organic chemistry has been extensively studied in condensed phase by spectrometric methods, mainly by IR and NMR techniques. Mass spectrometry studies start 40 years ago but just rec…
Received 28 April 2008 22:40 UTC; Posted 29 April 2008
Posted to: Chemistry
