Computer Simulations of Protein Structures and Interactions

Serafin Fraga

• 18 augustus 1995
• 9783540601333

Samenvatting:

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.

Lecture Notes in Chemistry 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, vaccines, and industrial enzymes. Computer assisted simulations play an important role, as an auxiliary tool, in this task. 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.

Protein engineering endeavours 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 text develops the theoretical formulation for the methods used in computer-assisted modelling and predictions in protein engineering, starting with the basic concepts and proceeding to more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations allows the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors' laboratories are also included.