311 research outputs found
Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle
Boron (B)/phosphorus (P) doped single wall carbon nanotubes (B-PSWNTs) are
studied by using the First- Principle method based on density function theory
(DFT). Mayer bond order, band structure, electrons density and density of
states are calculated. It concludes that the B-PSWNTs have special band
structure which is quite different from BN nanotubes, and that metallic carbon
nanotubes will be converted to semiconductor due to boron/phosphorus co-doping
which breaks the symmetrical structure. The bonding forms in B-PSWNTs are
investigated in detail. Besides, Mulliken charge population and the quantum
conductance are also calculated to study the quantum transport characteristics
of B-PSWNT hetero-junction. It is found that the position of p-n junction in
this hetero-junction will be changed as the applied electric field increase and
it performs the characteristics of diode.Comment: 11 pages, 6 fiugres, 2 table
A prospective study of hip revision surgery using the Exeter long-stem prosthesis: function, subsidence, and complications for 57 patients
Discovery of potent, novel, non-toxic anti-malarial compounds via quantum modelling, virtual screening and in vitro experimental validation
<p>Abstract</p> <p>Background</p> <p>Developing resistance towards existing anti-malarial therapies emphasize the urgent need for new therapeutic options. Additionally, many malaria drugs in use today have high toxicity and low therapeutic indices. Gradient Biomodeling, LLC has developed a quantum-model search technology that uses quantum similarity and does not depend explicitly on chemical structure, as molecules are rigorously described in fundamental quantum attributes related to individual pharmacological properties. Therapeutic activity, as well as toxicity and other essential properties can be analysed and optimized simultaneously, independently of one another. Such methodology is suitable for a search of novel, non-toxic, active anti-malarial compounds.</p> <p>Methods</p> <p>A set of innovative algorithms is used for the fast calculation and interpretation of electron-density attributes of molecular structures at the quantum level for rapid discovery of prospective pharmaceuticals. Potency and efficacy, as well as additional physicochemical, metabolic, pharmacokinetic, safety, permeability and other properties were characterized by the procedure. Once quantum models are developed and experimentally validated, the methodology provides a straightforward implementation for lead discovery, compound optimizzation and <it>de novo </it>molecular design.</p> <p>Results</p> <p>Starting with a diverse training set of 26 well-known anti-malarial agents combined with 1730 moderately active and inactive molecules, novel compounds that have strong anti-malarial activity, low cytotoxicity and structural dissimilarity from the training set were discovered and experimentally validated. Twelve compounds were identified <it>in silico </it>and tested <it>in vitro</it>; eight of them showed anti-malarial activity (IC50 ≤ 10 μM), with six being very effective (IC50 ≤ 1 μM), and four exhibiting low nanomolar potency. The most active compounds were also tested for mammalian cytotoxicity and found to be non-toxic, with a therapeutic index of more than 6,900 for the most active compound.</p> <p>Conclusions</p> <p>Gradient's metric modelling approach and electron-density molecular representations can be powerful tools in the discovery and design of novel anti-malarial compounds. Since the quantum models are agnostic of the particular biological target, the technology can account for different mechanisms of action and be used for <it>de novo </it>design of small molecules with activity against not only the asexual phase of the malaria parasite, but also against the liver stage of the parasite development, which may lead to true causal prophylaxis.</p
Bias-induced conductance switching in single molecule junctions containing a redox-active transition metal complex
Nucleophilic properties of purine bases: inherent reactivity versus reaction conditions
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