Quantum Bio-informatics Vi: From Quantum Information To Bio-informatics - Proceedings Of Quantum Bio-informatics 2014 PDF Download
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Author: Luigi Accardi
Publisher: World Scientific
ISBN: 981121784X
Category : Science
Languages : en
Pages : 207
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Book Description
This volume seeks to return to the starting point of bio-informatics and quantum information, where these fields are constantly engaged in explosive advancements, and to seriously attempt mutual interaction between the two fields, with a view to enumerating and solving the many encountered fundamental problems. For such a purpose, we look for interdisciplinary bridges in mathematics, physics, information and life sciences, in particular, the research for a new paradigm for information science and life science on the basis of quantum theory.
Author: Luigi Accardi
Publisher: World Scientific
ISBN: 981121784X
Category : Science
Languages : en
Pages : 207
Get Book Here
Book Description
This volume seeks to return to the starting point of bio-informatics and quantum information, where these fields are constantly engaged in explosive advancements, and to seriously attempt mutual interaction between the two fields, with a view to enumerating and solving the many encountered fundamental problems. For such a purpose, we look for interdisciplinary bridges in mathematics, physics, information and life sciences, in particular, the research for a new paradigm for information science and life science on the basis of quantum theory.
Author: Kristof T. Schütt
Publisher: Springer Nature
ISBN: 3030402452
Category : Science
Languages : en
Pages : 473
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Book Description
Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.
Author: Luigi Accardi
Publisher: World Scientific
ISBN: 9814343757
Category : Science
Languages : en
Pages : 503
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Book Description
The purpose of this proceedings volume is to return to the starting point of bio-informatics and quantum information, fields that are growing rapidly at present, and to seriously attempt mutual interaction between the two, with a view to enumerating and solving the many fundamental problems they entail. For such a purpose, we look for interdisciplinary bridges in mathematics, physics, information and life sciences, in particular, research for new paradigm for information science and life science on the basis of quantum theory.
Author: James Devillers
Publisher: CRC Press
ISBN: 9781560327165
Category : Science
Languages : en
Pages : 386
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Book Description
As the 21st century approaches, there is little doubt that the tools and resources are available to unlock all the secrets of Quantitative Structure-Activity Relationships (QSAR) in order to design more efficient drugs and safer chemicals. The comparison QSAR models provide are a key to reach a deep understanding of the foundation and a better optimisation of the use of these statistical tools. Seeking out the similarities and differences among QSAR Models allows the user to estimate their simulation performances, find chemo-taxonomical links, and uncover In vivo/In Vitro relationships. The purpose of this book is to highlight the multifaceted aspect of the term "comparative QSAR" by bringing together QSAR experts of various origins and allowing them to offer their views on this diverse subject.
Author: Bruce J Berne
Publisher: World Scientific
ISBN: 9814496057
Category : Science
Languages : en
Pages : 881
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Book Description
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Author: Oren M. Becker
Publisher: CRC Press
ISBN: 9780203903827
Category : Medical
Languages : en
Pages : 534
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Book Description
Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret b
Author: Peter Bruza
Publisher: Springer Science & Business Media
ISBN: 3540686908
Category : Computers
Languages : en
Pages : 200
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Book Description
This is the first coherent book on literature-based discovery (LBD). LBD is an inherently multi-disciplinary enterprise. The aim of this volume is to plant a flag in the ground and inspire new researchers to the LBD challenge.
Author: Pavlo O. Dral
Publisher: Elsevier
ISBN: 0323886043
Category : Science
Languages : en
Pages : 702
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Book Description
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
Author: Rotem Liss
Publisher:
ISBN: 9783039430277
Category :
Languages : en
Pages : 106
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Book Description
To celebrate the 25th anniversary of the seminal 1993 quantum teleportation paper, we are pleased to present research works, reviews, and stories about quantum communication, quantum entanglement, and quantum teleportation: (1) How was quantum teleportation invented? (2) Which teleportation experiments were performed at the Sapienza University in Rome? (3) Can we use joint measurements to generate nonclassical correlations? (4) How is classical sampling related to quantum entanglement? (5) How is classical communication related to a special quantum ensemble? (6) How can simplifying a quantum key distribution protocol make it insecure? (7) Can we teleport a two-qubit quantum state using a nonsymmetric channel? This book includes submissions by some of the most prominent quantum teleportation contributors, including Gilles Brassard, Francesco De Martini, Nicolas Gisin, and William K. Wootters, as well as additional researchers, all presenting their up-to-date insights regarding quantum communication.
Author: C. Gopi Mohan
Publisher: Springer
ISBN: 3030052826
Category : Science
Languages : en
Pages : 414
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Book Description
This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.
