Abstract
Rapid escalation in available computer power Rapid escalation in available computer power and concomitant methodological improvements encourage the application of computational chemistry to the investigation of the structure, dynamics and function of biomolecular systems. Quantum chemical methods can be used to determine energy surfaces for systems of a few heavy atoms. The results can be transferred to empirical energy functions with which simulations of larger systems, such as a solvated macromolecule, can be performed. From the simulations statistical mechanical quantities of interest can be computed. Although based largely on first principles, the above theoretical modus operandi can lead to errors. Therefore, experimental support and challenge is essential at all stages of the computational scheme.
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Smith, J.C. et al. (1994). Supramolecular Interactions and Atomic Dynamics in Proteins and Peptide Crystals. Jumps, Lattice Waves, ane Liquid-Like Diffusion. In: Wipff, G. (eds) Computational Approaches in Supramolecular Chemistry. NATO ASI Series, vol 426. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1058-7_30
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DOI: https://doi.org/10.1007/978-94-011-1058-7_30
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