Optimization In Computational Chemistry And Molecular Biology

Author : Christodoulos A. Floudas,Panos M. Pardalos
Publisher : Springer Science & Business Media
Page : 341 pages
File Size : 44,5 Mb
Release : 2013-06-29
Category : Computers
ISBN : 9781475732184

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Optimization in Computational Chemistry and Molecular Biology by Christodoulos A. Floudas,Panos M. Pardalos Pdf

Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that cuts across the fields of computational chemistry, biology, medicine, engineering and applied mathematics is how proteins fold. Global and local optimization provide a systematic framework of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking. Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology.

Author : Christodoulos A. Floudas,Panos Pardalos
Publisher : Unknown
Page : 356 pages
File Size : 49,6 Mb
Release : 2014-01-15
Category : Electronic
ISBN : 1475732198

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Optimization in Computational Chemistry and Molecular Biology by Christodoulos A. Floudas,Panos Pardalos Pdf

Author : Lee Cerasale
Publisher : Unknown
Page : 290 pages
File Size : 50,9 Mb
Release : 2013-04
Category : Chemistry
ISBN : 1781542732

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Optimization in Computational Chemistry and Biochemistry by Lee Cerasale Pdf

Contributors cover recent developments in optimization techniques for addressing several computational chemistry and biochemistry and biology problems. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking.

Author : Christodoulos A. Floudas,Panos M. Pardalos
Publisher : Springer Science & Business Media
Page : 590 pages
File Size : 49,9 Mb
Release : 2013-12-01
Category : Mathematics
ISBN : 9781461302513

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Frontiers in Global Optimization by Christodoulos A. Floudas,Panos M. Pardalos Pdf

Global Optimization has emerged as one of the most exciting new areas of mathematical programming. Global optimization has received a wide attraction from many fields in the past few years, due to the success of new algorithms for addressing previously intractable problems from diverse areas such as computational chemistry and biology, biomedicine, structural optimization, computer sciences, operations research, economics, and engineering design and control. This book contains refereed invited papers submitted at the 4th international confer ence on Frontiers in Global Optimization held at Santorini, Greece during June 8-12, 2003. Santorini is one of the few sites of Greece, with wild beauty created by the explosion of a volcano which is in the middle of the gulf of the island. The mystic landscape with its numerous mult-extrema, was an inspiring location particularly for researchers working on global optimization. The three previous conferences on "Recent Advances in Global Opti mization", "State-of-the-Art in Global Optimization", and "Optimization in Computational Chemistry and Molecular Biology: Local and Global approaches" took place at Princeton University in 1991, 1995, and 1999, respectively. The papers in this volume focus on de terministic methods for global optimization, stochastic methods for global optimization, distributed computing methods in global optimization, and applications of global optimiza tion in several branches of applied science and engineering, computer science, computational chemistry, structural biology, and bio-informatics.

Author : Christo Christov
Publisher : Academic Press
Page : 360 pages
File Size : 50,9 Mb
Release : 2011-09-23
Category : Science
ISBN : 9780123864857

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Computational Chemistry Methods in Structural Biology by Christo Christov Pdf

Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology

Author : Lee Cerasale
Publisher : Unknown
Page : 870 pages
File Size : 49,9 Mb
Release : 2013-04
Category : Chemistry
ISBN : 1781542716

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Encyclopedia of Computational Chemistry and Biochemistry and Molecular Chemistry by Lee Cerasale Pdf

Local and global approaches covers recent developments in optimization techniques for addressing several computational chemistry and biochemistry and biology problems. The topics covered in this textbook include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking.

Author : Jorge M. C. Marques,Emilio Martinez-Nunez,William L. Hase
Publisher : Frontiers Media SA
Page : 145 pages
File Size : 53,6 Mb
Release : 2020-06-08
Category : Electronic
ISBN : 9782889637102

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Application of Optimization Algorithms in Chemistry by Jorge M. C. Marques,Emilio Martinez-Nunez,William L. Hase Pdf

This eBook is dedicated to Prof. William L. Hase, who passed away on Monday, March 23, 2020.

Author : Christodoulos A. Floudas
Publisher : Springer Science & Business Media
Page : 741 pages
File Size : 55,5 Mb
Release : 2013-03-09
Category : Mathematics
ISBN : 9781475749496

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Deterministic Global Optimization by Christodoulos A. Floudas Pdf

The vast majority of important applications in science, engineering and applied science are characterized by the existence of multiple minima and maxima, as well as first, second and higher order saddle points. The area of Deterministic Global Optimization introduces theoretical, algorithmic and computational ad vances that (i) address the computation and characterization of global minima and maxima, (ii) determine valid lower and upper bounds on the global minima and maxima, and (iii) address the enclosure of all solutions of nonlinear con strained systems of equations. Global optimization applications are widespread in all disciplines and they range from atomistic or molecular level to process and product level representations. The primary goal of this book is three fold : first, to introduce the reader to the basics of deterministic global optimization; second, to present important theoretical and algorithmic advances for several classes of mathematical prob lems that include biconvex and bilinear; problems, signomial problems, general twice differentiable nonlinear problems, mixed integer nonlinear problems, and the enclosure of all solutions of nonlinear constrained systems of equations; and third, to tie the theory and methods together with a variety of important applications.

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 50,6 Mb
Release : 2008-06-13
Category : Science
ISBN : 9783540773023

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Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Author : Anne-Marie Sapse
Publisher : Oxford University Press
Page : 248 pages
File Size : 41,8 Mb
Release : 1998-11-12
Category : Medical
ISBN : 9780195356847

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Molecular Orbital Calculations for Biological Systems by Anne-Marie Sapse Pdf

Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.

Author : Andrew R. Leach,V.J. Gillet
Publisher : Springer
Page : 260 pages
File Size : 42,5 Mb
Release : 2007-09-04
Category : Science
ISBN : 9781402062919

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An Introduction to Chemoinformatics by Andrew R. Leach,V.J. Gillet Pdf

This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

Author : National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century
Publisher : National Academies Press
Page : 239 pages
File Size : 54,8 Mb
Release : 2003-04-19
Category : Science
ISBN : 9780309084772

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Beyond the Molecular Frontier by National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century Pdf

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Author : Peter M.A. Sloot,David Abramson,Alexander V. Bogdanov,Jack J. Dongarra,Albert Y. Zomaya,Yuriy E. Gorbachev
Publisher : Springer
Page : 1164 pages
File Size : 49,9 Mb
Release : 2003-08-03
Category : Computers
ISBN : 9783540448648

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Computational Science — ICCS 2003 by Peter M.A. Sloot,David Abramson,Alexander V. Bogdanov,Jack J. Dongarra,Albert Y. Zomaya,Yuriy E. Gorbachev Pdf

The four-volume set LNCS 2657, LNCS 2658, LNCS 2659, and LNCS 2660 constitutes the refereed proceedings of the Third International Conference on Computational Science, ICCS 2003, held concurrently in Melbourne, Australia and in St. Petersburg, Russia in June 2003. The four volumes present more than 460 reviewed contributed and invited papers and span the whole range of computational science, from foundational issues in computer science and algorithmic mathematics to advanced applications in virtually all application fields making use of computational techniques. These proceedings give a unique account of recent results in the field.

Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Page : 1336 pages
File Size : 51,7 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080456249

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Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Author : Nurit Haspel,Filip Jagodzinski,Kevin Molloy
Publisher : Springer Nature
Page : 120 pages
File Size : 50,5 Mb
Release : 2022-09-01
Category : Science
ISBN : 9783031059148

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Algorithms and Methods in Structural Bioinformatics by Nurit Haspel,Filip Jagodzinski,Kevin Molloy Pdf

The three-dimensional structure and function of molecules present many challenges and opportunities for developing an understanding of biological systems. With the increasing availability of molecular structures and the advancing accuracy of structure predictions and molecular simulations, the space for algorithmic advancement on many analytical and predictive problems is both broad and deep. To support this field, a rich set of methods and algorithms are available, addressing a variety of important problems such as protein-protein interactions, the effect of mutations on protein structure and function, and protein structure determination. Despite recent advancements in the field, in particular in protein folding with the development of AlphaFold, many problems still remain unsolved. In this book we focus on a number of topics in Structural Bioinformatics: Cryo-EM structural detection, protein conformational exploration, elucidation of molecular binding surface using geometry, the effect of mutations, insertions and deletions on protein structural stability, and protein-ligand binding.