Approaches Of Computational Biophysics And Chemistry In Molecular Biology
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Approaches Of Computational Biophysics And Chemistry In Molecular Biology
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Author : Emil Alexov
language : en
Publisher: World Scientific
Release Date : 2025-01-17
Approaches Of Computational Biophysics And Chemistry In Molecular Biology written by Emil Alexov and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-01-17 with Science categories.
This book covers a broad range of computational biophysics and chemistry methods and their applications to study various phenomena in molecular biology. Highlighting recent advances, it emphasizes enhanced modeling accuracy, longer timescales, and the ability to simulate large biological macromolecules. From molecular dynamics simulations to quantum mechanical methods, the book discusses innovations like polarizable force fields and the integration of machine learning (ML) and artificial intelligence (AI) for improved predictive accuracy. It examines how these techniques predict the pKa of ionizable groups in biological macromolecules such as proteins, DNAs, and RNAs. It is demonstrated that the abovementioned computational techniques can be used to infer the pathogenicity of DNA variants and to reveal the molecular mechanism of diseases.By providing extensive coverage of various methods and diverse applications, this book is a valuable resource that links computational approaches to understanding molecular effects in human diseases, ultimately advancing the field of personalized medicine.
Computational Biochemistry And Biophysics
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Author : Oren M. Becker
language : en
Publisher: CRC Press
Release Date : 2001-02-09
Computational Biochemistry And Biophysics written by Oren M. Becker and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-02-09 with Medical categories.
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
Application Of Computational Techniques In Pharmacy And Medicine
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Author : Leonid Gorb
language : en
Publisher: Springer
Release Date : 2014-11-07
Application Of Computational Techniques In Pharmacy And Medicine written by Leonid Gorb and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-07 with Science categories.
The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.
Chemical And Biochemical Approaches For The Study Of Anesthetic Function Part A
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Author :
language : en
Publisher: Academic Press
Release Date : 2018-03-26
Chemical And Biochemical Approaches For The Study Of Anesthetic Function Part A written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-26 with Science categories.
Chemical and Biochemical Approaches for the Study of Anesthetic Function, Part A, Volume 602 assembles new information on our understanding of anesthesia. This latest release in the series includes sections on how physical accuracy leads to biological relevance, best practices for simulating ligand-gated ion channels interacting with general anesthetics, computational approaches for studying voltage-gated ion channels modulation by general anesthetics, anesthetic parameterization, pharmacophore QSAR, QM, ONIOM, and kinetic modeling of electrophysiology data. - We have selected the primary experts to write about each approach - This provides one-stop shopping for all the means of addressing this complex question - Anesthesia is enormously important as almost everybody receives it at some point
Algorithms In Structural Molecular Biology
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Author : Bruce R. Donald
language : en
Publisher: MIT Press
Release Date : 2023-08-15
Algorithms In Structural Molecular Biology written by Bruce R. Donald and has been published by MIT Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-08-15 with Science categories.
An overview of algorithms important to computational structural biology that addresses such topics as NMR and design and analysis of proteins.Using the tools of information technology to understand the molecular machinery of the cell offers both challenges and opportunities to computational scientists. Over the past decade, novel algorithms have been developed both for analyzing biological data and for synthetic biology problems such as protein engineering. This book explains the algorithmic foundations and computational approaches underlying areas of structural biology including NMR (nuclear magnetic resonance); X-ray crystallography; and the design and analysis of proteins, peptides, and small molecules. Each chapter offers a concise overview of important concepts, focusing on a key topic in the field. Four chapters offer a short course in algorithmic and computational issues related to NMR structural biology, giving the reader a useful toolkit with which to approach the fascinating yet thorny computational problems in this area. A recurrent theme is understanding the interplay between biophysical experiments and computational algorithms. The text emphasizes the mathematical foundations of structural biology while maintaining a balance between algorithms and a nuanced understanding of experimental data. Three emerging areas, particularly fertile ground for research students, are highlighted: NMR methodology, design of proteins and other molecules, and the modeling of protein flexibility. The next generation of computational structural biologists will need training in geometric algorithms, provably good approximation algorithms, scientific computation, and an array of techniques for handling noise and uncertainty in combinatorial geometry and computational biophysics. This book is an essential guide for young scientists on their way to research success in this exciting field.
Computational Approaches In Molecular Radiation Biology
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Author : Matesh N. Varma
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Computational Approaches In Molecular Radiation Biology written by Matesh N. Varma and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
The Office of Health and Environmental Research (OHER) has supported and continues to support development of computational approaches in biology and medicine. OHER's Radiological and Chemical Physics Program initiated development of computational approaches to determine the effects produced by radiation of different quality (such as high energy electrons, protons, helium and other heavy ions, etc. ) in a variety of materials of biological interest-such as water, polymers and DNA; these include molecular excitations and sub-excitations and the production of ionization and their spatial and temporal distribution. In the past several years, significant advances have been made in computational methods for this purpose. In particular, codes based on Monte Carlo techniques have ·been developed that provide a realistic description of track-structure produced by charged particles. In addition, the codes have become sufficiently sophisticated so that it is now possible to calculate the spatial and temporal distribution of energy deposition patterns in small volumes of subnanometer and nanometer dimensions. These dimensions or resolution levels are relevant for our understanding of mechanisms at the molecular level by which radiations affect biological systems. Since the Monte Carlo track structure codes for use in radiation chemistry and radiation biology are still in the developmental stage, a number of investigators have been exploring different strategies for improving these codes.
Computer Simulations In Molecular Biology
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Author : Hiqmet Kamberaj
language : en
Publisher: Springer Nature
Release Date : 2023-07-31
Computer Simulations In Molecular Biology written by Hiqmet Kamberaj and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-31 with Science categories.
This book covers a range of topics in quantum mechanics and molecular dynamics simulation, including computational modeling and machine learning approaches. The book also provides a Python GUI and tutorials for simulating molecular biological systems and presents case studies of quantum mechanics simulations for predicting electronic properties. Its pedagogical formatting makes it easy for students to understand and follow and has been praised for providing clear and detailed explanations of complex topics. This book is ideal for graduate students and researchers in theoretical and computational biophysics, physics, chemistry, and materials science, as well as postgraduates in applied mathematics, computer science, and bioinformatics.
Computational Approaches For Studying Enzyme Mechanism Part A
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Author :
language : en
Publisher: Academic Press
Release Date : 2016-08-04
Computational Approaches For Studying Enzyme Mechanism Part A written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-08-04 with Science categories.
Computational Approaches for Studying Enzyme Mechanism Part A, is the first of two volumes in the Methods in Enzymology series, focusses on computational approaches for studying enzyme mechanism. The serial achieves the critically acclaimed gold standard of laboratory practices and remains one of the most highly respected publications in the molecular biosciences. Each volume is eagerly awaited, frequently consulted, and praised by researchers and reviewers alike. Now with over 550 volumes, the series remains a prominent and essential publication for researchers in all fields of life sciences and biotechnology, including biochemistry, chemical biology, microbiology, synthetic biology, cancer research, and genetics to name a few. - Focuses on computational approaches for studying enzyme mechanism - Continues the legacy of this premier serial with quality chapters authored by leaders in the field - Covers research methods in intermediate filament associated proteins, and contains sections on such topics as lamin-associated proteins, intermediate filament-associated proteins and plakin, and other cytoskeletal cross-linkers
Computational Structural Biology
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Author : Manuel Claude Peitsch
language : en
Publisher: World Scientific
Release Date : 2008
Computational Structural Biology written by Manuel Claude Peitsch and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Science categories.
This work covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery. It also addresses the computational challenges of experimental approaches in structural biology.