Author : Ruth Nussinov
Publisher : CRC Press
Page : 346 pages
File Size : 20,80 MB
Release : 2009-06-26
Category : Science
ISBN : 142007007X
Often considered the workhorse of the cellular machinery, proteins are responsible for functions ranging from molecular motors to signaling. The broad recognition of their involvement in all cellular processes has led to focused efforts to predict their functions from sequences, and if available, from their structures. An overview of current resear
Author : Guigen Zhang
Publisher : CRC Press
Page : 480 pages
File Size : 30,25 MB
Release : 2015-04-01
Category : Medical
ISBN : 1466517565
Arguably the first book of its kind, Computational Bioengineering explores the power of multidisciplinary computer modeling in bioengineering. Written by experts, the book examines the interplay of multiple governing principles underlying common biomedical devices and problems, bolstered by case studies. It shows you how to take advantage of the la
Author : James D. Kubicki
Publisher : John Wiley & Sons
Page : 440 pages
File Size : 22,12 MB
Release : 2016-07-22
Category : Science
ISBN : 1118845161
Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Author : Ruhong Zhou
Publisher : CRC Press
Page : 392 pages
File Size : 50,95 MB
Release : 2014-08-21
Category : Science
ISBN : 1466562951
Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications. Responding to this renaissance, Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology includes discussions of advanced techniques of molecular modeling and the latest research advancements in biomolecular applications from leading experts. The book begins with a brief introduction of major methods and applications, then covers the development of cutting-edge methods/algorithms, new polarizable force fields, and massively parallel computing techniques, followed by descriptions of how these novel techniques can be applied in various research areas in molecular biology. It also examines the self-assembly of biomacromolecules, including protein folding, RNA folding, amyloid peptide aggregation, and membrane lipid bilayer formation. Additional topics highlight biomolecular interactions, including protein interactions with DNA/RNA, membrane, ligands, and nanoparticles. Discussion of emerging topics in biomolecular modeling such as DNA sequencing with solid-state nanopores and biological water under nanoconfinement round out the coverage. This timely summary contains the perspectives of leading experts on this transformation in molecular biology and includes state-of-the-art examples of how molecular modeling approaches are being applied to critical questions in modern quantitative biology. It pulls together the latest research and applications of molecular modeling and real-world expertise that can boost your research and development of applications in this rapidly changing field.
Author : Defang Ouyang
Publisher : John Wiley & Sons
Page : 350 pages
File Size : 38,74 MB
Release : 2015-05-19
Category : Science
ISBN : 1118573978
Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.
Author : Nikolay V Dokholyan
Publisher : Springer Science & Business Media
Page : 360 pages
File Size : 29,60 MB
Release : 2012-02-12
Category : Science
ISBN : 1461421454
Computational modeling is emerging as a powerful new approach to study and manipulate biological systems. Multiple methods have been developed to model, visualize, and rationally alter systems at various length scales, starting from molecular modeling and design at atomic resolution to cellular pathways modeling and analysis. Higher time and length scale processes, such as molecular evolution, have also greatly benefited from new breeds of computational approaches. This book provides an overview of the established computational methods used for modeling biologically and medically relevant systems.
Author : Jerzy Leszczynski
Publisher : Springer Nature
Page : 292 pages
File Size : 49,65 MB
Release : 2021-10-21
Category : Science
ISBN : 3030832449
This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.
Author : Gregory A. Voth
Publisher : CRC Press
Page : 492 pages
File Size : 41,2 MB
Release : 2008-09-22
Category : Science
ISBN : 1420059564
Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.
Author : Krishnan B. Chandran
Publisher : Springer Science & Business Media
Page : 474 pages
File Size : 34,21 MB
Release : 2010-11-18
Category : Technology & Engineering
ISBN : 1441973508
Image-Based Computational Modeling of the Human Circulatory and Pulmonary Systems provides an overview of the current modeling methods and applications enhancing interventional treatments and computer-aided surgery. A detailed description of the techniques behind image acquisition, processing and three-dimensional reconstruction are included. Techniques for the computational simulation of solid and fluid mechanics and structure interaction are also discussed, in addition to various cardiovascular and pulmonary applications. Engineers and researchers involved with image processing and computational modeling of human organ systems will find this a valuable reference.
Author :
Publisher : Academic Press
Page : 711 pages
File Size : 45,26 MB
Release : 2009-11-05
Category : Medical
ISBN : 0080962807
The combination of faster, more advanced computers and more quantitatively oriented biomedical researchers has recently yielded new and more precise methods for the analysis of biomedical data. These better analyses have enhanced the conclusions that can be drawn from biomedical data, and they have changed the way that experiments are designed and performed. This volume, along with previous and forthcoming Computer Methods volumes for the Methods in Enzymology serial, aims to inform biomedical researchers about recent applications of modern data analysis and simulation methods as applied to biomedical research. - Presents step-by-step computer methods and discusses the techniques in detail to enable their implementation in solving a wide range of problems - Informs biomedical researchers of the modern data analysis methods that have developed alongside computer hardware - Presents methods at the "nuts and bolts" level to identify and resolve a problem and analyze what the results mean
