Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning write by Yinglong Miao. This book was released on 2023-02-24. Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning available in PDF, EPUB and Kindle.
Thermodynamics and Kinetics of Drug Binding
Thermodynamics and Kinetics of Drug Binding - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Thermodynamics and Kinetics of Drug Binding write by György Keserü. This book was released on 2015-08-17. Thermodynamics and Kinetics of Drug Binding available in PDF, EPUB and Kindle. This practical reference for medicinal and pharmaceutical chemists combines the theoretical background with modern methods as well as applications from recent lead finding and optimization projects. Divided into two parts on the thermodynamics and kinetics of drug-receptor interaction, the text provides the conceptual and methodological basis for characterizing binding mechanisms for drugs and other bioactive molecules. It covers all currently used methods, from experimental approaches, such as ITC or SPR, right up to the latest computational methods. Case studies of real-life lead or drug development projects are also included so readers can apply the methods learned to their own projects. Finally, the benefits of a thorough binding mode analysis for any drug development project are summarized in an outlook chapter written by the editors.
Protein-Ligand Interactions
Protein-Ligand Interactions - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Protein-Ligand Interactions write by Mark A. Williams. This book was released on 2016-11-17. Protein-Ligand Interactions available in PDF, EPUB and Kindle. Proteins are the cell’s workers, their messengers and overseers. In these roles, proteins specifically bind small molecules, nucleic acid and other protein partners. Cellular systems are closely regulated and biologically significant changes in populations of particular protein complexes correspond to very small variations of their thermodynamics or kinetics of reaction. Interfering with the interactions of proteins is the dominant strategy in the development of new pharmaceuticals. Protein Ligand Interactions: Methods and Applications, Second Edition provides a complete introduction to common and emerging procedures for characterizing the interactions of individual proteins. From the initial discovery of natural substrates or potential drug leads, to the detailed quantitative understanding of the mechanism of interaction, all stages of the research process are covered with a focus on those techniques that are, or are anticipated to become, widely accessible and performable with mainstream commercial instrumentation. Written in the highly successful Methods in Molecular Biology series format, chapters contain introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and accessible, Protein Ligand Interactions: Methods and Applications, Second Edition serves as an ideal guide for researchers new to the field of biophysical characterization of protein interactions – whether they are beginning graduate students or experts in allied areas of molecular cell biology, microbiology, pharmacology, medicinal chemistry or structural biology.
Machine Learning in Biomolecular Simulations
Machine Learning in Biomolecular Simulations - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Machine Learning in Biomolecular Simulations write by Gennady Verkhivker. This book was released on 2019-10-21. Machine Learning in Biomolecular Simulations available in PDF, EPUB and Kindle. Machine learning methods such as neural networks, non-linear dimensionality reduction techniques, random forests and others meet in this research topic with biomolecular simulations. The authors of eight articles applied these methods to analyze simulation results, accelerate simulations or to make molecular mechanics force fields more accurate.
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation write by Gregory R. Bowman. This book was released on 2013-12-02. An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation available in PDF, EPUB and Kindle. The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models. 2) How to systematically gain insight from the resulting sea of data. MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.
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