Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review
نویسندگان
چکیده
منابع مشابه
Medical nanobiosensors: A tutorial review
A sensitive monitoring of biological analytes, such as biomolecules (protein, lipid, DNA and RNA), and biological cells (blood cell, virus and bacteria), is essential to assess and avoid risks for human health. Nanobiosensors, analytical devices that combine a biologically sensitive element with a nanostructured transducer, are being widely used for molecular detection of biomarkers associated ...
متن کاملQM/MM studies of enzymes.
Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid progress both methodologically and with respect to their range of application. Mechanistic studies on enzymes, including contributions towards the understanding of enzyme catalysis, continue to be a major target. They are joined by calculations of pK(a) values, redox properties, ground- and excited-state spectroscop...
متن کاملmedical nanobiosensors: a tutorial review
a sensitive monitoring of biological analytes, such as biomolecules (protein, lipid, dna and rna), and biological cells (blood cell, virus and bacteria), is essential to assess and avoid risks for human health. nanobiosensors, analytical devices that combine a biologically sensitive element with a nanostructured transducer, are being widely used for molecular detection of biomarkers associated ...
متن کاملReview of Multiscale Modeling of Detonation
Issues associated with modeling the multiscale nature of detonation are reviewed, and potential applications to detonation-driven propulsion systems are discussed. It is suggested that a failure of most existing computations to simultaneously capture the intrinsic microscales of the underlying continuum model along with engineering macroscales could in part explain existing discrepancies betwee...
متن کاملExplosions Modeling – A Tutorial
New challenges and problems emerge everyday with the current wave of terrorism. Suicide bombing, and explosions – a phenomenon only believed to be exist in the battlefields – witnessed and experienced by thousands in civil settings. Traditional approaches and conventional solutions often fail to understand the emerging problems, and help us mitigate the effects. When modeling explosions for inv...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2018
ISSN: 0020-7608
DOI: 10.1002/qua.25558