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Molecular Modelling and Drug Design pp 89–136Cite as

The Global Minimum Problem in Molecular Mechanics: Simulated Annealing and Related Techniques

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Part of the book series: Topics in Molecular and Structural Biology ((TMSB))

Abstract

Three of the greatest challenges facing computational chemistry in the field of biomolecular modelling are: macromolecular solution structure determination from NMR experiments;1 the calculation of relative binding and solvation free energies;2–4 and the prediction of tertiary protein structure from amino acid sequences.5 Central to each of these research areas are two fundamental requirements for successful simulations: (1) an adequate description of the potential energy surface for the system of interest and (2) a means of sampling the conformational space accessible to the system to locate the relevant low-energy structures and/or to generate a statistical ensemble of populated states.

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J. G. Vinter Mark Gardner

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Morley, S.D. (1994). The Global Minimum Problem in Molecular Mechanics: Simulated Annealing and Related Techniques. In: Vinter, J.G., Gardner, M. (eds) Molecular Modelling and Drug Design. Topics in Molecular and Structural Biology. Palgrave, London. https://doi.org/10.1007/978-1-349-12973-7_3

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