New Horizons In Computational Chemistry Software
Download New Horizons In Computational Chemistry Software full books in PDF, epub, and Kindle. Read online free New Horizons In Computational Chemistry Software ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
| Author | : Michael Filatov |
| Publisher | : Springer Nature |
| Total Pages | : 316 |
| Release | : 2022-07-30 |
| Genre | : Science |
| ISBN | : 3031076583 |
This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
| Author | : Toshikazu Ebisuzaki |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 317 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9401008647 |
Proceedings of the International Symposium on Supercomputing held in Tokyo, Japan, September 1-3, 1997
| Author | : Alan G. E. Wilson |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 711 |
| Release | : 2012 |
| Genre | : Medical |
| ISBN | : 1849730512 |
The sophistication of modelling and simulation technologies have improved dramatically over the past decade and their applications in toxicity prediction and risk assessment are of critical importance. The integration of predictive toxicology approaches will become increasingly necessary as industrial chemicals advance and as new pharmaceuticals enter the market. In this comprehensive discussion of predictive toxicology and its applications, leading experts express their views on the technologies currently available and the potential for future developments. The book covers a wide range of topics including in silico, in vitro and in vivo approaches that are being used in the safety assessment of chemical substances. It reflects the growing and urgent need to strengthen and improve our ability to predict the safety and risks posed by industrial and pharmaceutical chemicals in humans. The reader will find extensive information on the use of current animal models used for various toxicities and target mediated toxicities. Also discussed are the recent regulatory initiatives to improve the safety assessment of chemicals. The book provides an expert and comprehensive discussion on the current status and future directions of predictive toxicology and its application. The various chapters in the book also reflect the growing need for improvements in our technologies and abilities to predict toxicities of pharmaceutical and industrial chemicals to ensure product safety and protect public health.
| Author | : Alan G. E. Wilson |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 444 |
| Release | : 2015-11-20 |
| Genre | : Medical |
| ISBN | : 1849738289 |
This book thoroughly explores the predictive role of drug metabolism and pharmacokinetics in drug discovery and in improving success rates and safety assessments of chemicals.
| Author | : Takuro Tsutsumi |
| Publisher | : Springer Nature |
| Total Pages | : 123 |
| Release | : 2023-12-05 |
| Genre | : Science |
| ISBN | : 981997321X |
This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.
| Author | : Surya Nandan Meena |
| Publisher | : Elsevier |
| Total Pages | : 562 |
| Release | : 2023-04-18 |
| Genre | : Medical |
| ISBN | : 0443152330 |
New Horizons in Natural Compound Research provides the latest updates in natural compound research (plant, microbes, algae, fungi) and their novel applications in health, agriculture and environment. The book gives recent advances in the extraction of natural compounds, cutting-edge approaches for natural compound purifications, and emerging trends in natural compound screening and identification. In addition, it provides a detailed explanation of the databases and libraries of natural compounds, as well as their significance. Sections focus on research and multidisciplinary practical techniques of natural product research, encouraging young scientists to pursue unique research while also generating strong research ideas. From a future perspective, this book acts as a guide to identify potential areas and new research opportunities in the field of natural products and their service towards human beings, animals and the environment. - Provides a one–stop solution for concepts, cutting-edge techniques, methods, and novel applications of natural products in health and the environment - Focuses on current gaps in natural product research, as well as methodologies and techniques to assist researchers in resolving existing challenges and speeding up the pace of drug discovery from natural sources - Highlights new avenues of natural product research - Contains contributions from well-experienced researchers from academia, research institutes and top-notch young scientists from industry
| Author | : Kenny B. Lipkowitz |
| Publisher | : John Wiley & Sons |
| Total Pages | : 431 |
| Release | : 2003-05-08 |
| Genre | : Science |
| ISBN | : 0471458813 |
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
| Author | : |
| Publisher | : |
| Total Pages | : 1042 |
| Release | : 1994 |
| Genre | : Chemistry |
| ISBN | : |
| Author | : National Research Council |
| Publisher | : National Academies Press |
| Total Pages | : 183 |
| Release | : 2008-04-20 |
| Genre | : Science |
| ISBN | : 0309114187 |
Life on Earth would be impossible without plants. Humans rely on plants for most clothing, furniture, food, as well as for many pharmaceuticals and other products. Plant genome sciences are essential to understanding how plants function and how to develop desirable plant characteristics. For example, plant genomic science can contribute to the development of plants that are drought-resistant, those that require less fertilizer, and those that are optimized for conversion to fuels such as ethanol and biodiesel. The National Plant Genome Initiative (NPGI) is a unique, cross-agency funding enterprise that has been funding and coordinating plant genome research successfully for nine years. Research breakthroughs from NPGI and the National Science Foundation (NSF) Arabidopsis 2010 Project, such as how the plant immune system controls pathogen defense, demonstrate that the plant genome science community is vibrant and capable of driving technological advancement. This book from the National Research Council concludes that these programs should continue so that applied programs on agriculture, bioenergy, and others will always be built on a strong foundation of fundamental plant biology research.
| Author | : Sason Shaik |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 447 |
| Release | : 2021-03-05 |
| Genre | : Science |
| ISBN | : 1839163046 |
Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.
