Computer Simulations of Protein Structures and Interactions

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Organic
Cover of the book Computer Simulations of Protein Structures and Interactions by Serafin Fraga, J.M.Robert Parker, Jennifer M. Pocock, Springer Berlin Heidelberg
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Author: Serafin Fraga, J.M.Robert Parker, Jennifer M. Pocock ISBN: 9783642514999
Publisher: Springer Berlin Heidelberg Publication: April 17, 2013
Imprint: Springer Language: English
Author: Serafin Fraga, J.M.Robert Parker, Jennifer M. Pocock
ISBN: 9783642514999
Publisher: Springer Berlin Heidelberg
Publication: April 17, 2013
Imprint: Springer
Language: English

Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors laboratories, as well as from the literature provide useful information.

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Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors laboratories, as well as from the literature provide useful information.

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