Integrating computational methods to retrofit enzymes to synthetic pathways
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Computational methods are crucial for the analysis of diffusion magnetic resonance imaging (MRI) of the brain. Computational diffusion MRI can provide rich information at many size scales, including local microstructure measures such as diffusion anisotrop ...
Aim: There is a necessity for new drugs to be more efficient than today's standard due to the emergence of drug-resistant strains of Mycobacterium tuberculosis (Mtb) Results/methodology: 12 new isoniazid-based adamantane derivatives were synthesized and te ...
Historical newspapers are of interest to many humanities scholars as sources of information and language closely tied to a particular time, social context and place. Digitised newspapers are also of interest to many data-driven researchers who seek large b ...
Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesi ...
Novel computational methods such as artificial neural networks, adaptive neuro-fuzzy inference systems and genetic programming are used in this chapter for the modeling of the nonlinear behavior of composite laminates subjected to constant amplitude loadin ...
The Center for Predictive Integrated Structural Materials Science (PRISMS Center) is creating a unique framework for accelerated predictive materials science and rapid insertion of the latest scientific knowledge into next-generation ICME tools. There are ...
Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts utilizing liquid electrolyte. To unleash the full potential of ASSBs, SSE ma ...
Herein, we report the synthesis of a series of push-pull imines by considering cyclic diamino substituent at the C-centre and fluoroaryl substituent at the N-centre. This has been achieved by a selective aromatic nucleophilic substitution of different fluo ...
Nature has the ability to cope with extreme pH, temperature and pressure, in addition to bestowing a wide array of functionalities to (bio)macromolecules. These specialized skills have attracted the interest of vast scientific communities especially in vie ...
The rapid rise of organic-inorganic lead halide perovskites has amazed the photovoltaic community. As the efficiency race continues for this revolutionary class of light-harvesting materials, many questions on the structural, electronic and optical propert ...