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Author: Michael Filatov
Publisher: Springer Nature
ISBN: 3031076583
Category : Science
Languages : en
Pages : 316
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Book Description
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: Michael Filatov
Publisher: Springer Nature
ISBN: 3031076583
Category : Science
Languages : en
Pages : 316
Get Book Here
Book Description
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
ISBN: 9401008647
Category : Science
Languages : en
Pages : 317
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Book Description
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
ISBN: 1849730512
Category : Medical
Languages : en
Pages : 711
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Book Description
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: National Research Council
Publisher: National Academies Press
ISBN: 0309114187
Category : Science
Languages : en
Pages : 183
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Book Description
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: Alan G. E. Wilson
Publisher: Royal Society of Chemistry
ISBN: 1849738289
Category : Medical
Languages : en
Pages : 444
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Book Description
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: E. Clementi
Publisher: Springer Science & Business Media
ISBN: 9789072199102
Category : Science
Languages : en
Pages : 1314
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Book Description
Author: Jerzy Leszczynski
Publisher: World Scientific
ISBN: 9789810237523
Category : Science
Languages : en
Pages : 326
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Book Description
A presentation of developments in the methodologies and applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, and quantum-chemical modelling ofthe interaction of solute and solvent.
Author: Mithun Rudrapal
Publisher: John Wiley & Sons
ISBN: 1394249160
Category : Science
Languages : en
Pages : 580
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Book Description
Comprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples Computational Methods for Rational Drug Design covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections. Edited by a highly qualified academic with significant research contributions to the field, Computational Methods for Rational Drug Design explores topics including: Computer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessments In silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discovery Rational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeutics Protac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics Helping readers seamlessly navigate the challenges of drug design, Computational Methods for Rational Drug Design is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals.
Author: Cybellium
Publisher: Cybellium Ltd
ISBN: 1836795009
Category : Science
Languages : en
Pages : 224
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Book Description
Designed for professionals, students, and enthusiasts alike, our comprehensive books empower you to stay ahead in a rapidly evolving digital world. * Expert Insights: Our books provide deep, actionable insights that bridge the gap between theory and practical application. * Up-to-Date Content: Stay current with the latest advancements, trends, and best practices in IT, Al, Cybersecurity, Business, Economics and Science. Each guide is regularly updated to reflect the newest developments and challenges. * Comprehensive Coverage: Whether you're a beginner or an advanced learner, Cybellium books cover a wide range of topics, from foundational principles to specialized knowledge, tailored to your level of expertise. Become part of a global network of learners and professionals who trust Cybellium to guide their educational journey. www.cybellium.com
Author: Surya Nandan Meena
Publisher: Elsevier
ISBN: 0443152330
Category : Medical
Languages : en
Pages : 562
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Book Description
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
