Download or read book Molecular Docking Quantum Computing Methods written by N.B. Singh and published by N.B. Singh. This book was released on with total page 99 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Molecular Docking: Quantum Computing Methods" delves into the intersection of quantum computing and molecular sciences, presenting an in-depth exploration of how quantum algorithms and hardware can revolutionize molecular docking simulations. From foundational principles to advanced case studies, this book navigates the potential of quantum computing to expedite drug discovery, enhance materials science, and unlock new frontiers in computational chemistry. It serves as a comprehensive guide for researchers, students, and professionals looking to harness quantum technologies for transformative advancements in molecular modeling and simulation.
Download or read book DNA Computing Quantum Computing Methods written by N.B. Singh and published by N.B. Singh. This book was released on with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt: "DNA Computing: Quantum Computing Methods" explores the convergence of quantum computing with DNA-based technologies, unveiling how quantum principles amplify the computational capabilities inherent in DNA. This comprehensive work navigates through the transformative potential across healthcare, finance, and beyond, addressing challenges, innovations, and ethical considerations. From advancements in hardware and algorithms to biotechnological integration, this book forecasts a future where quantum DNA computing drives unprecedented scientific and societal advancements."
Download or read book Graph Theory Adiabatic Quantum Computing Methods written by N.B. Singh and published by N.B. Singh. This book was released on with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Graph Theory: Adiabatic Quantum Computing Methods" explores the convergence of quantum computing and graph theory, offering a comprehensive examination of how quantum algorithms can tackle fundamental graph problems. From foundational concepts to advanced applications in fields like cryptography, machine learning, and network analysis, this book provides a clear pathway into the evolving landscape of quantum-enhanced graph algorithms. Designed for researchers, students, and professionals alike, it bridges theoretical insights with practical implementations, paving the way for innovative solutions in computational graph theory.
Download or read book Biochemistry Quantum Computing Methods written by N.B. Singh and published by N.B. Singh. This book was released on with total page 101 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Biochemistry: Quantum Computing Methods" explores how quantum computing can revolutionize biochemistry, from molecular simulations to drug discovery. This book introduces quantum concepts and their practical applications, offering insights into the future of biotechnological innovation at the intersection of quantum technology and life sciences.
Download or read book Drug Delivery Systems using Quantum Computing written by Rishabha Malviya and published by John Wiley & Sons. This book was released on 2024-07-30 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book of its kind to show the potential of quantum computing in drug delivery. Drug delivery systems (DDS) are defined as methods by which drugs are delivered to desired tissues, organs, cells, and subcellular organs for drug release and absorption through a variety of drug carriers. By controlling the precise level and/or location of a given drug in the body, side effects are reduced, doses are lowered, and new therapies are possible. Nevertheless, there are still significant obstacles to delivering certain medications to particular cells. Drug delivery methods change pharmacokinetic, pharmacodynamic, and drug release patterns to enhance product efficacy and safety, as well as patient convenience and compliance. Computational approaches in drug development enable quick screening of a vast chemical library and identification of possible binders by using modeling, simulation, and visualization tools. Quantum computing (QC) is a fundamentally new computing paradigm based on quantum mechanics rules that enables certain computations to be conducted significantly more rapidly and effectively than regular computing, and hence this has huge promise for the pharmaceutical sector. Significant advances in computational simulation are making it easier to comprehend the process of drug delivery. This book explores an important biophysical component of DDSs, and how computer modeling may help with the logical design of DDSs with enhanced and optimized characteristics. The book concentrates on computational research for various important types of nanocarriers, including dendrimers and dendrons, polymers, peptides, nucleic acids, lipids, carbon-based DDSs, and gold nanoparticles. Audience Researchers and industry scientists working in clinical research and disease management; pharmacists, formulation and pharmaceutical scientists working in R&D; computer science engineers applying deep learning and quantum computing in healthcare.
Download or read book DFT Quantum Computing Methods written by N.B. Singh and published by N.B. Singh. This book was released on with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt: "DFT: Quantum Computing Methods" delves into the fusion of Density Functional Theory (DFT) with cutting-edge quantum computing technologies. This book navigates through foundational principles of DFT, revealing how quantum algorithms promise transformative advancements in computational chemistry and materials science. Offering insights accessible to both beginners and seasoned researchers, it explores the potential of quantum computing to revolutionize the simulation and design of molecules and materials, marking a significant leap forward in computational capabilities for scientific discovery and innovation.
Download or read book A New Age of Reason written by Larry Weber and published by John Wiley & Sons. This book was released on 2024-08-06 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: Leverage technology to propel humankind toward a better future A New Age of Reason: Harnessing the Power of Tech for Good provides a roadmap for integrating emerging world-changing technologies, such as AI/robotics, chips/sensors, and quantum computing, to solve some of today’s thorniest and most pressing problems like climate change and world hunger. The author offers inspiring examples of companies using technology to positively impact humanity. The book provides an actionable playbook to transform your organization around this mission, including how to develop a tech for good strategy, how to evolve the C Suite to deliver on this mission, how to market it, as well as measure outcomes. The author also discusses the latest technology breakthroughs delivering positive world outcomes, such as: Extending a surgeon’s “eyes and hands” via robotics surgical systems to improve patient outcomes Computer vision tech that enables farmers to maximize crops to feed our burgeoning population AI/robotics that identify and fight wildfires Bringing together a collective of major thinkers on this subject and providing guidance for a better future, A New Age of Reason: Harnessing the Power of Tech for Good is a timely read for all executive leaders seeking to harness the new wave of technology to solve key societal problems and have a positive impact on the world.
Download or read book Drug Delivery Systems using Quantum Computing written by Rishabha Malviya and published by John Wiley & Sons. This book was released on 2024-07-02 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book of its kind to show the potential of quantum computing in drug delivery. Drug delivery systems (DDS) are defined as methods by which drugs are delivered to desired tissues, organs, cells, and subcellular organs for drug release and absorption through a variety of drug carriers. By controlling the precise level and/or location of a given drug in the body, side effects are reduced, doses are lowered, and new therapies are possible. Nevertheless, there are still significant obstacles to delivering certain medications to particular cells. Drug delivery methods change pharmacokinetic, pharmacodynamic, and drug release patterns to enhance product efficacy and safety, as well as patient convenience and compliance. Computational approaches in drug development enable quick screening of a vast chemical library and identification of possible binders by using modeling, simulation, and visualization tools. Quantum computing (QC) is a fundamentally new computing paradigm based on quantum mechanics rules that enables certain computations to be conducted significantly more rapidly and effectively than regular computing, and hence this has huge promise for the pharmaceutical sector. Significant advances in computational simulation are making it easier to comprehend the process of drug delivery. This book explores an important biophysical component of DDSs, and how computer modeling may help with the logical design of DDSs with enhanced and optimized characteristics. The book concentrates on computational research for various important types of nanocarriers, including dendrimers and dendrons, polymers, peptides, nucleic acids, lipids, carbon-based DDSs, and gold nanoparticles. Audience Researchers and industry scientists working in clinical research and disease management; pharmacists, formulation and pharmaceutical scientists working in R&D; computer science engineers applying deep learning and quantum computing in healthcare.
Download or read book High Performance Computing for Drug Discovery and Biomedicine written by Alexander Heifetz and published by Springer Nature. This book was released on 2023-09-13 with total page 430 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume explores the application of high-performance computing (HPC) technologies to computational drug discovery (CDD) and biomedicine. The first section collects CDD approaches that, together with HPC, can revolutionize and automate drug discovery process, such as knowledge graphs, natural language processing (NLP), Bayesian optimization, automated virtual screening platforms, alchemical free energy workflows, fragment-molecular orbitals (FMO), HPC-adapted molecular dynamic simulation (MD-HPC), and the potential of cloud computing for drug discovery. The second section delves into computational algorithms and workflows for biomedicine, featuring an HPC framework to assess drug-induced arrhythmic risk, digital patient applications relevant to the clinic, virtual human simulations, cellular and whole-body blood flow modeling for stroke treatments, prediction of the femoral bone strength from CT data, and many more subjects. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step and readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and practical, High Performance Computing for Drug Discovery and Biomedicine allows a diverse audience, including computer scientists, computational and medicinal chemists, biologists, clinicians, pharmacologists and drug designers, to navigate the complex landscape of what is currently possible and to understand the challenges and future directions of HPC-based technologies.
Download or read book Computing Methods in Quantum Organic Chemistry written by H. H. Greenwood and published by John Wiley & Sons. This book was released on 1972 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Handbook of Quantum Mechanics in Drug Discovery written by N.B. Singh and published by N.B. Singh. This book was released on with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: "A Handbook of Quantum Mechanics in Drug Discovery" is a comprehensive guide tailored for absolute beginners without a mathematical background, offering a clear and accessible introduction to the intricate realm of quantum mechanics as applied to the field of drug discovery. Through simplified explanations and practical examples, this handbook demystifies complex concepts, providing readers with a foundational understanding of quantum mechanics principles and their crucial role in modern pharmaceutical research. From elucidating the electronic structure of molecules to exploring quantum algorithms for drug design and prediction, this book equips readers with the essential knowledge and insights necessary to navigate the intersection of quantum mechanics and drug discovery with confidence and clarity.
Download or read book Quantum Chemistry and Quantum Simulation at Scale written by Katherine Grace Johnson and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry has strong connections to important technologies and applications like quantum computing, machine learning, chemical or materials design, and drug discovery. At the heart of these connections is an increase in high-performance computing (HPC) power, largely driven by accelerators like GPUs. Improving how quantum chemistry methods are formulated and implemented to use current and emerging computing power is therefore crucial. In this work, I focus on two directions: scaling quantum chemistry methods to distributed, GPU-accelerated hardware to enable studying large chemical systems, and using tensor network methods to simulate and study quantum circuits for quantum computing. The fast evaluation of electronic structure is essential for studying the dynamics of molecular systems, for reaction discovery, or for generating high quality training data for machine learning models. I develop a multi-node, multi-GPU implementation of the electron-repulsion integrals--the computational bottleneck in many electronic structure methods--using the task-based parallel programming language Regent. This allows performing a calculation that treats the entire green fluorescent protein (GFP) molecule (3000+ atoms) quantum mechanically with high parallel efficiency. I go on to parallelize across molecular systems by implementing a distributed client-server ab initio exciton model, and present results using this model to study the excited state dynamics of the LH2 light-harvesting protein complex. Quantum computers are a promising emerging technology, but while real quantum devices remain error-prone and composed of small numbers of qubits, classical simulations of quantum circuits are important for studying the behavior of quantum algorithms. Here I present work using a classical simulator built on tree tensor network methods to study quantum circuits. I discuss the benefits and relevance of approximate methods like tensor networks which represent a quantum state in a compressed form, and discuss insights on Shor's algorithm for integer factorization.
Download or read book Lie Group Machine Learning written by Fanzhang Li and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-11-05 with total page 533 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains deep learning concepts and derives semi-supervised learning and nuclear learning frameworks based on cognition mechanism and Lie group theory. Lie group machine learning is a theoretical basis for brain intelligence, Neuromorphic learning (NL), advanced machine learning, and advanced artifi cial intelligence. The book further discusses algorithms and applications in tensor learning, spectrum estimation learning, Finsler geometry learning, Homology boundary learning, and prototype theory. With abundant case studies, this book can be used as a reference book for senior college students and graduate students as well as college teachers and scientific and technical personnel involved in computer science, artifi cial intelligence, machine learning, automation, mathematics, management science, cognitive science, financial management, and data analysis. In addition, this text can be used as the basis for teaching the principles of machine learning. Li Fanzhang is professor at the Soochow University, China. He is director of network security engineering laboratory in Jiangsu Province and is also the director of the Soochow Institute of industrial large data. He published more than 200 papers, 7 academic monographs, and 4 textbooks. Zhang Li is professor at the School of Computer Science and Technology of the Soochow University. She published more than 100 papers in journals and conferences, and holds 23 patents. Zhang Zhao is currently an associate professor at the School of Computer Science and Technology of the Soochow University. He has authored and co-authored more than 60 technical papers.
Download or read book Molecular Docking for Computer Aided Drug Design written by Mohane S. Coumar and published by Academic Press. This book was released on 2021-02-17 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. Covers the latest information and state-of-the-art trends in structure-based drug design methodologies Includes case studies that complement learning Consolidates fundamental concepts and current practice of molecular docking into one convenient resource
Download or read book Computational Drug Discovery written by Vasanthanathan Poongavanam and published by John Wiley & Sons. This book was released on 2024-01-19 with total page 882 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Drug Discovery A comprehensive resource that explains a wide array of computational technologies and methods driving innovation in drug discovery Computational Drug Discovery: Methods and Applications (2 volume set) covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are driving innovations in drug discovery. Furthermore, dedicated chapters that addresses the recent trends in the field of computer aided drug design, including ultra-large-scale virtual screening for hit identification, computational strategies for designing new therapeutic modalities like PROTACs and covalent inhibitors that target residues beyond cysteine are also presented. To offer the most up-to-date information on computational methods utilized in computational drug discovery, it covers chapters highlighting the use of molecular dynamics and other related methods, application of QM and QM/MM methods in computational drug design, and techniques for navigating and visualizing the chemical space, as well as leveraging big data to drive drug discovery efforts. The book is thoughtfully organized into eight thematic sections, each focusing on a specific computational method or technology applied to drug discovery. Authored by renowned experts from academia, pharmaceutical industry, and major drug discovery software providers, it offers an overview of the latest advances in computational drug discovery. Key topics covered in the book include: Application of molecular dynamics simulations and related approaches in drug discovery The application of QM, hybrid approaches such as QM/MM, and fragment molecular orbital framework for understanding protein-ligand interactions Adoption of artificial intelligence in pre-clinical drug discovery, encompassing protein structure prediction, generative modeling for de novo design, and virtual screening. Techniques for navigating and visualizing the chemical space, along with harnessing big data to drive drug discovery efforts. Methods for performing ultra-large-scale virtual screening for hit identification. Computational strategies for designing new therapeutic models, including PROTACs and molecular glues. In silico ADMET approaches for predicting a variety of pharmacokinetic and physicochemical endpoints. The role of computing technologies like quantum computing and cloud computing in accelerating drug discovery This book will provide readers an overview of the latest advancements in computational drug discovery and serve as a valuable resource for professionals engaged in drug discovery.
Download or read book Business Intelligence and Information Technology written by Aboul Ella Hassanien and published by Springer Nature. This book was released on with total page 638 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Converging Pharmacy Science and Engineering in Computational Drug Discovery written by Tripathi, Rati Kailash Prasad and published by IGI Global. This book was released on 2024-04-22 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: The world of pharmaceutical research is moving at lightning speed, and the age-old approach to drug discovery faces many challenges. It's a fascinating time to be on the cutting edge of medical innovation, but it's certainly not without its obstacles. The process of developing new drugs is often time-consuming, expensive, and fraught with uncertainty. Researchers are constantly seeking ways to streamline this process, reduce costs, and increase the success rate of bringing new drugs to market. One promising solution lies in the convergence of pharmacy science and engineering, particularly in computational drug discovery. Converging Pharmacy Science and Engineering in Computational Drug Discovery presents a comprehensive solution to these challenges by exploring the transformative synergy between pharmacy science and engineering. This book demonstrates how researchers can expedite the identification and development of novel therapeutic compounds by harnessing the power of computational approaches, such as sophisticated algorithms and modeling techniques. Through interdisciplinary collaboration, pharmacy scientists and engineers can revolutionize drug discovery, paving the way for more efficient and effective treatments. This book is an invaluable resource for pharmaceutical scientists, researchers, and engineers seeking to enhance their understanding of computational drug discovery. This book inspires future innovations by showcasing cutting-edge methodologies and innovative research at the intersection of pharmacy science and engineering. It contributes to the ongoing evolution of pharmaceutical research. It offers practical insights and solutions that will shape the future of drug discovery, making it essential reading for anyone involved in the pharmaceutical industry.
