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- W172390571 abstract "In addition to wet laboratory experiments and theory, molecular simulations have emerged as the third methodology for studying molecular systems. Nowadays, they are indispensable for interpreting experimental results and understanding the molecular origin of biological processes. In this chapter, the techniques for simulating protein structure, dynamics, and thermodynamics are presented. The force fields used in simulations, both in all-atom and in coarse-grained representations, are discussed in terms of the complication and applicability of the models, including treatment of the solvent and the dependence of the accuracy of the treatment and time/size scale covered by each type of model. An overview of simulation techniques – global optimization of conformational energy, Monte Carlo, and molecular dynamics methods, as well as generalized ensemble methods – is presented in the context of their applications. Finally, use of experimental information, mainly from nuclear magnetic resonance data, in the form of restraints imposed during simulations or filters used to postprocess the results, is discussed." @default.
- W172390571 created "2016-06-24" @default.
- W172390571 creator A5009768876 @default.
- W172390571 creator A5022665888 @default.
- W172390571 creator A5052827727 @default.
- W172390571 creator A5062012411 @default.
- W172390571 creator A5087430326 @default.
- W172390571 date "2012-01-01" @default.
- W172390571 modified "2023-10-10" @default.
- W172390571 title "1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins" @default.
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