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Titlebook: Computer Simulation of Biomolecular Systems; Theoretical and Expe Wilfred F. Gunsteren,Paul K. Weiner,Anthony J. Wil Book 1997 Springer Sci

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书目名称Computer Simulation of Biomolecular Systems
副标题Theoretical and Expe
编辑Wilfred F. Gunsteren,Paul K. Weiner,Anthony J. Wil
视频video
丛书名称Computer Simulations of Biomolecular Systems
图书封面Titlebook: Computer Simulation of Biomolecular Systems; Theoretical and Expe Wilfred F. Gunsteren,Paul K. Weiner,Anthony J. Wil Book 1997 Springer Sci
描述The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2]. The primary emphasis is on the methodological aspects of simulations, although there are some chapters that present the results obtained for specific systems of biological interest. The focus of this volume has changed somewhat since there are several chapters devoted to structure-based ligand design, which had only a single chapter in the second volume. It seems useful to set the stage for this volume by quoting from my preface to Volume 2 [2]. "The long-range ‘goal of molecular approaches to biology is to describe living systems in terms of chemistry and physics. Over the last fifty years great progress has been made in applying the equations representing the underlying physical laws to chemical problems involv­ ing the structures and reactions of small molecules. Corresponding studies of mesoscopic systems have been undertaken much more recently. Molecular dynamics simulations, which are the primary focus of this volume, represent the most important theoretical approach to macromolecules of biological
出版日期Book 1997
关键词Dynamics; Potential; X-ray; computer simulation; development; experiment; protein; simulation
版次1
doihttps://doi.org/10.1007/978-94-017-1120-3
isbn_softcover978-90-481-8528-3
isbn_ebook978-94-017-1120-3
copyrightSpringer Science+Business Media Dordrecht 1997
The information of publication is updating

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Adiabatic Processes. Laplace’s Theoremis obtained [1,2]. Typically, . integration algorithms are used: new positions and velocities for all atoms are computed in closed form through simple relations involving positions and velocities at previous steps. Standard explicit schemes are simple to formulate and fast to propagate, but they imp
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Theoretical and Mathematical Physicsy of new molecules with desired properties, such as new pharmaceutical drugs. The use of molecular simulations and the increasing performance of modern computers makes it now possible to study the precise physicochemical nature of protein—ligand interactions, protein engineering, solvation phenomena
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https://doi.org/10.1007/978-94-010-2254-5ber of atomic interactions involved. For aqueous-phase simulations the computational burden associated with solvent water molecules can easily outstrip that associated with the macromolecule, even though the behavior of the solvent itself may not be of much interest. Not surprisingly therefore, cons
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