New Horizons In Computational Chemistry Software
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New Horizons in Computational Chemistry Software
Author | : Michael Filatov,Cheol H. Choi,Massimo Olivucci |
Publsiher | : Springer Nature |
Total Pages | : 316 |
Release | : 2022-07-30 |
Genre | : Science |
ISBN | : 9783031076589 |
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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.
New Horizons of Computational Science
Author | : Toshikazu Ebisuzaki,Junichiro Makino |
Publsiher | : Springer Science & Business Media |
Total Pages | : 312 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 9789401008648 |
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Proceedings of the International Symposium on Supercomputing held in Tokyo, Japan, September 1-3, 1997
Achievements of the National Plant Genome Initiative and New Horizons in Plant Biology
Author | : National Research Council,Division on Earth and Life Studies,Board on Agriculture and Natural Resources,Board on Life Sciences,Committee on the National Plant Genome Initiative: Achievements and Future Directions |
Publsiher | : National Academies Press |
Total Pages | : 183 |
Release | : 2008-04-20 |
Genre | : Science |
ISBN | : 9780309114189 |
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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.
Recent Advances in Computational Chemistry Software
Author | : Roger Amos,Rika Kobayashi |
Publsiher | : World Scientific Publishing Company |
Total Pages | : 400 |
Release | : 2010-10 |
Genre | : Computers |
ISBN | : 9814289329 |
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There are many chemistry software packages in existence today encompassing a variety of theoretical methods and computational techniques. Many of the programs currently used are well established but evolving constantly and it is believed the time is right to revisit the state of the software in light of major developments in functionality and computer hardware. This book is a reference for computational software, not as a series of user manuals, but as an update on new developments in the major program packages highlighting what is unique to these packages and also fundamental techniques that are common to all.
Computational Chemistry Methods
Author | : Ponnadurai Ramasami |
Publsiher | : Walter de Gruyter GmbH & Co KG |
Total Pages | : 227 |
Release | : 2020-08-10 |
Genre | : Science |
ISBN | : 9783110629927 |
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This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.
Electronic Structure Modeling
Author | : Carl Trindle,Donald Shillady |
Publsiher | : CRC Press |
Total Pages | : 505 |
Release | : 2008-05-28 |
Genre | : Science |
ISBN | : 9780849384073 |
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Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations. The t
New Horizons in Predictive Drug Metabolism and Pharmacokinetics
Author | : Alan G. E. Wilson |
Publsiher | : Royal Society of Chemistry |
Total Pages | : 444 |
Release | : 2015-11-20 |
Genre | : Medical |
ISBN | : 9781849738286 |
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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.
QCMP Program Catalogue
Author | : Quantum Chemistry Program Exchange |
Publsiher | : Unknown |
Total Pages | : 68 |
Release | : 1988 |
Genre | : Quantum chemistry |
ISBN | : UOM:39015015999611 |
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