Titlebook: Computational Approaches to Biochemical Reactivity; Gábor Náray-Szabó,Arieh Warshel Book 2002 Springer Science+Business Media Dordrecht 20

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Principle of Virtual Displacementsaccurate quantitative results for ligand-receptor complexes in favorable situations, while other methods provide at best only qualitative information and trends. However, it is important to note that computational tools provide much more than numbers. Computational methods can reveal structural and

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Book 2002s in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major i

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Introduction to the Theory of Forces,eases and as experience with combined potentials grows..It is clear that hybrid potentials are a powerful tool in molecular mod eling and they will continue to be developed and applied in an increasing number of ways in the future.

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Hybrid Potentials for Molecular Systems in the Condensed Phase,eases and as experience with combined potentials grows..It is clear that hybrid potentials are a powerful tool in molecular mod eling and they will continue to be developed and applied in an increasing number of ways in the future.

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er progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yield

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Principle of Virtual Displacementsnd capabilities, these computational and modeling tools play an increasingly important role in the study of ligand-receptor interactions, and in applications areas such as structure-based drug design.

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Some Special Structural Systems,ion of various amino acids to the enzyme reaction, even without a complete calculation of the reaction path. The latter requires extended potential surfaces of the QM/MM type that include bond rupture and bond formation..Large scale conformational changes play an important role in enzyme function; s