Multi-scale Quantum Models for Biocatalysis

Multi-scale Quantum Models for Biocatalysis
Author: Darrin M. York
Publisher: Springer
Total Pages: 0
Release: 2010-10-28
Genre: Science
ISBN: 9789048182275

“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.

Natural and Artificial Photosynthesis

Natural and Artificial Photosynthesis
Author: Reza Razeghifard
Publisher: John Wiley & Sons
Total Pages: 372
Release: 2013-08-23
Genre: Science
ISBN: 1118659759

This technical book explores current and future applications of solar power as an unlimited source of energy that earth receives every day. Photosynthetic organisms have learned to utilize this abundant source of energy by converting it into high-energy biochemical compounds. Inspired by the efficient conversion of solar energy into an electron flow, attempts have been made to construct artificial photosynthetic systems capable of establishing a charge separation state for generating electricity or driving chemical reactions. Another important aspect of photosynthesis is the CO2 fixation and the production of high energy compounds. Photosynthesis can produce biomass using solar energy while reducing the CO2 level in air. Biomass can be converted into biofuels such as biodiesel and bioethanol. Under certain conditions, photosynthetic organisms can also produce hydrogen gas which is one of the cleanest sources of energy.

New Frontiers in Multiscale Modelling of Advanced Materials

New Frontiers in Multiscale Modelling of Advanced Materials
Author: Simone Taioli
Publisher: Frontiers Media SA
Total Pages: 93
Release: 2016-01-22
Genre: Engineering (General). Civil engineering (General)
ISBN: 2889197557

Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense.

Chemistry and Chemical Biology

Chemistry and Chemical Biology
Author: Roman Joswik
Publisher: CRC Press
Total Pages: 303
Release: 2014-09-19
Genre: Medical
ISBN: 1482246619

This important volume highlights the latest developments and trends in chemistry, biochemistry, and biology. It presents the developments of advanced materials and respective tools to characterize and predict the material properties and behavior. The book provides original, theoretical, and important experimental results that use non-routine method

Light Harvesting in Photosynthesis

Light Harvesting in Photosynthesis
Author: Roberta Croce
Publisher: CRC Press
Total Pages: 793
Release: 2018-01-12
Genre: Science
ISBN: 1351242873

This landmark collective work introduces the physical, chemical, and biological principles underlying photosynthesis: light absorption, excitation energy transfer, and charge separation. It begins with an introduction to properties of various pigments, and the pigment proteins in plant, algae, and bacterial systems. It addresses the underlying physics of light harvesting and key spectroscopic methods, including data analysis. It discusses assembly of the natural system, its energy transfer properties, and regulatory mechanisms. It also addresses light-harvesting in artificial systems and the impact of photosynthesis on our environment. The chapter authors are amongst the field’s world recognized experts. Chapters are divided into five main parts, the first focused on pigments, their properties and biosynthesis, and the second section looking at photosynthetic proteins, including light harvesting in higher plants, algae, cyanobacteria, and green bacteria. The third part turns to energy transfer and electron transport, discussing modeling approaches, quantum aspects, photoinduced electron transfer, and redox potential modulation, followed by a section on experimental spectroscopy in light harvesting research. The concluding final section includes chapters on artificial photosynthesis, with topics such as use of cyanobacteria and algae for sustainable energy production. Robert Croce is Head of the Biophysics Group and full professor in biophysics of photosynthesis/energy at Vrije Universiteit, Amsterdam. Rienk van Grondelle is full professor at Vrije Universiteit, Amsterdam. Herbert van Amerongen is full professor of biophysics in the Department of Agrotechnology and Food Sciences at Wageningen University, where he is also director of the MicroSpectroscopy Research Facility. Ivo van Stokkum is associate professor in the Department of Physics and Astronomy, Faculty of Sciences, at Vrije Universiteit, Amsterdam.

Quantum Effects in Biology

Quantum Effects in Biology
Author: Masoud Mohseni
Publisher: Cambridge University Press
Total Pages: 421
Release: 2014-08-07
Genre: Science
ISBN: 1107010802

Explores the role of quantum mechanics in biology for advanced undergraduate and graduate students in physics, biology and chemistry.

Photosynthetic Excitons

Photosynthetic Excitons
Author: Herbert van Amerongen
Publisher: World Scientific
Total Pages: 612
Release: 2000
Genre: Science
ISBN: 9789810232801

Excitons are considered as the basic concept used by describing the spectral properties of photosynthetic pigment-protein complexes and excitation dynamics in photosynthetic light-harvesting antenna and reaction centers. Following the recently obtained structures of a variety of photosynthetic pigment-protein complexes from plants and bacteria our interest in understanding the relation between structure, function and spectroscopy has strongly increased. These data demonstrate a short interpigment distance (of the order of 1 nm or even smaller) and/or a highly symmetric (ring-like) arrangement of pigment molecules in peripheral light-harvesting complexes of photosynthetic bacteria. Books which were devoted to the exciton problem so far mainly considered the spectral properties of molecular crystals. However, the small size of these pigment aggregates in the pigment-protein complexes as well as the role of the protein, which is responsible for the structural arrangement of the complex, clearly will have a dramatic influence on the pigment spectra and exciton dynamics. All these aspects of the problem are considered in this book. Exciton theory is mainly considered for small molecular aggregates (dimers, ring-like structures etc.). Together with the theoretical description of the classical conceptual approach, which mainly deals with polarization properties of the absorption and fluorescence spectra, the nonlinear femtosecond spectroscopy which is widely used for investigations now is also discussed. A large part of the book demonstrates the excitonic effects in a multitude of photosynthetic pigment-protein complexes and how we can understand these properties on the basis of the exciton concept.

Molecular Quantum Dynamics

Molecular Quantum Dynamics
Author: Fabien Gatti
Publisher: Springer Science & Business Media
Total Pages: 281
Release: 2014-04-09
Genre: Science
ISBN: 3642452906

This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.