Quantum Computational Studies of Electron Transfer in Respiratory Complex III and Its Application for Designing New Mitocan Drugs


Book Description

Each chapter's material in the current compiled dissertation has been published as following: 1- Hagras, Muhammad A., and Alexei A. Stuchebrukhov. "Transition Flux Formula for the Electronic Coupling Matrix Element." The Journal of Physical Chemistry B 119.24 (2015): 7712-7721. 2- Hagras, Muhammad A., Tomoyuki Hayashi, and Alexei A. Stuchebrukhov. "Quantum Calculations of Electron Tunneling in Respiratory Complex III."The Journal of Physical Chemistry B 119.46 (2015): 14637-14651. 3- Hagras, Muhammad A., and Alexei A. Stuchebrukhov. "Internal switches modulating electron tunneling currents in respiratory complex III." Biochimica et Biophysica Acta (BBA)-Bioenergetics 1857.6 (2016): 749-758. 4- Hagras, Muhammad A., and Alexei A. Stuchebrukhov. "Novel Inhibitors for a Novel Binding Site in Respiratory Complex III." The Journal of Physical Chemistry B 120.10 (2016): 2701-2708. 5- Hagras, Muhammad A., and Alexei A. Stuchebrukhov. "Electron tunneling in proteins program." Journal of Computational Chemistry (2016): 37, 1388-1395. And presented in the following national meetings: 6- Hagras, M., Hayashi, T., Stuchebrukhov, A. (2014). Computational studies of electron tunneling in respiratory complex III. Biophysical Society 58th Annual Meeting. 7- Hagras, M., Stuchebrukhov, A. (2015). Internal switches modulating electron flow in bc1 complex. Biophysical Society 59th Annual Meeting.













Multi-scale Quantum Models for Biocatalysis


Book Description

“Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.







Lysosomal Storage Disorders


Book Description

The last two decades have seen a huge expansion in research in the area of lysosomal storage disorders, which has substantially extended our understanding of both the scientific and the clinical basis of these diseases. Lysosomal Storage Disorders: A Practical Guide is the fruit of an ambitious project aiming to review both the scientific and the clinical aspects of lysosomal storage disorders, resulting in this accessible volume, which gives an up-to-date overview of the subject. There is substantial scientific interest in these diseases: new advances in small molecule therapy are likely to be useful in the near future, and trials are already underway. Lysosomal storage disorders offer a unique platform for teaching modern clinical science, from basic genetics through to clinical applications. The first part of the book reviews and classifies our current understanding of the physiology and pathophysiology of lysosomal storage disorders. The second part of the book reviews individual diseases, and gives perspectives from patients and experts looking towards future therapeutic directions. Lysosomal Storage Disorders: A Practical Guide is the ideal guide for a wide audience including scientists, clinicians, health care workers and administrators, those working in the pharmaceutical industry, patients and their organisations. Titles of related interest Haematology at a Glance • Mehta • ISBN 9781405179706 Atlas of Endocrine and Metabolic Disease • Pozzilli • ISBN 9780470656273




Chemistry for the 21st Century


Book Description

Here, numerous winners of the Wolf prize from all chemical disciplines provide an overview of the new ideas and approaches that will shape this dynamic science over the forthcoming decades and so will have a decisive influence on our living conditions. This glimpse of the future is naturally based on the findings granted us by the rapid increase in chemical research during the 20th century. It may be said that a silent "revolution" took place, the positive results of which are still not fully predicted. For example, chemists in research laboratories nowadays are able to develop drugs in increasingly short times to treat diseases once thought incurable. They can design new materials that withstand extreme conditions, and predict the properties of compounds that no one has even seen yet. In this exceptional book those breakthroughs of modern chemistry are illustrated and explained by leading scientists. It stems from the high-quality papers given at the prestigious ceremony to accompany the presentation of the 20th Wolf Prize. It is an extraordinary source for every chemist in industry and academia to get an overview of the highlights of modern chemistry.




Vitamin E in Human Health


Book Description

Vitamin E is a well described and established fat-soluble essential micronutrient and as such has to be provided to the human body on a regular basis in order to avoid deficiency and maintain a healthy status. This is well established and also reviewed in a number of publications. However, a huge body of evidence has accumulated over the last decade, or so, which provides new insights on the mode of action of vitamin E, and the biological role of the tocopherol isomers, and sheds new light on the role of vitamin E in human health. Both fundamental knowledge gain and new data on the role and challenges of vitamin E as an essential micronutrient, including emerging evidence on clinical benefits, will be addressed to put this essential micronutrient in the appropriate perspective. Given this level of new evidence which has emerged over the recent years, a book on vitamin E will put into perspective the concerns which have been raised on vitamin E and which resulted in a misinformation and confusion of the public regarding the importance of vitamin E for human health. This book will reemphasize that Vitamin E is clearly required for human health and its inadequacy leads to increased risk of a variety of diseases. In addition new data of non-communicable diseases (NCD) dependent on vitamin E status show that a lifetime of low intake increases risks of development, severity and complications of NCDs. This text will put the vitamin E case into an up-to-date, science based, applicable real-life perspective and offer pragmatic solutions for its safe and personalized use beyond the various methodological and statistical controversies. The purpose of this book is also to raise awareness not only in the nutrition and medical community, but also in the public media that there are a number of health conditions where an increased intake of vitamin E can be of potential importance. Further this review should also stimulate funding organizations and agencies to increase their support for vitamin E research in order to facilitate the further exploration of the safe and efficacious use of this essential micronutrient.