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Experts provide a unique and broad perspective of the theoretical tools available today to analyze protein structure and function. Topics at the frontier of computational biophysics, such as dynamics and thermodynamics of proteins, reaction path studies, optimization techniques, analytical theories of protein folding, sequence alignment algorithms and electrostatics of proteins are discussed in a pedagogical and complete way. Those entering the field will find the book to be a useful introduction. It will also serve as a complementary text to existing ones that focus on just one of the above subjects.
Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods applied in the rapidly changing field of computational chemistry.
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 biomolecular properties gleaned from computer-generated membrane simulations. It also demonstrates comparative protein structure modeling, outlines computer-aided drug design, discusses Bayesian statistics in molecular and structural biology, and examines the RISM-SCF/MCSCF approach to chemical processes in solution.
Discrete mathematics stands among the leading disciplines of mathematics and theoretical computer science. This is due primarily to its increasing role in university curriculae and its growing importance in applications ranging from optimization to molecular biology. An inaugural conference was held cooperatively by DIMATIA and DIMACS to focus on the versatility, width, and depth of current progress in the subject area. This volume offers a well-balanced blend of research and survey papers reflecting the exciting, attractive topics in contemporary discrete mathematics. Discussed in the book are topics such as graph theory, partially ordered sets, geometrical Ramsey theory, computational complexity issues and applications.
The latest edition of the leading forum in chemical physics Edited by Nobel Prize winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. Volume 126 covers a wide range of subjects, with significant, up-to-date chapters by internationally recognized researchers. The editors collect innovative papers on "Calculations of Nonlinear Optical Properties for the Solid State," "Itinerant Oscillator Models of Fluids," "Statistical Mechanics of Static and Low-Velocity Kinetic Friction," and several other related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
"Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods applied in the rapidly changing field of computational chemistry."--BOOK JACKET.
Volume I of this two-volume, interdisciplinary work is a unified presentation of a broad range of state-of-the-art topics in the rapidly growing field of mathematical modeling in the biological sciences. The chapters are thematically organized into the following main areas: cellular biophysics, regulatory networks, developmental biology, biomedical applications, data analysis and model validation. The work will be an excellent reference text for a broad audience of researchers, practitioners, and advanced students in this rapidly growing field at the intersection of applied mathematics, experimental biology and medicine, computational biology, biochemistry, computer science, and physics.
Since the first attempts to model proteins on a computer began almost thirty years ago, our understanding of protein structure and dynamics has dramatically increased. Spectroscopic measurement techniques continue to improve in resolution and sensitivity, allowing a wealth of information to be obtained with regard to the kinetics of protein folding and unfolding, and complementing the detailed structural picture of the folded state. Concurrently, algorithms, software, and computational hardware have progressed to the point where both structural and kinetic problems may be studied with a fair degree of realism. Despite these advances, many major challenges remain in understanding protein folding at both the conceptual and practical levels. Computational Methods for Protein Folding seeks to illuminate recent advances in computational modeling of protein folding in a way that will be useful to physicists, chemists, and chemical physicists. Covering a broad spectrum of computational methods and practices culled from a variety of research fields, the editors present a full range of models that, together, provide a thorough and current description of all aspects of protein folding. A valuable resource for both students and professionals in the field, the book will be of value both as a cutting-edge overview of existing information and as a catalyst for inspiring new studies. Computational Methods for Protein Folding is the 120th volume in the acclaimed series Advances in Chemical Physics, a compilation of scholarly works dedicated to the dissemination of contemporary advances in chemical physics, edited by Nobel Prize-winner Ilya Prigogine.