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Estimation of absolute and relative entropies of macromolecules using the covariance matrix

✍ Scribed by Jürgen Schlitter

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
466 KB
Volume
215
Category
Article
ISSN
0009-2614

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✦ Synopsis

A new method IS reported for estimating absolute and relative entropies of conformers of a macromolecule It 1s based on the evaluation of the covanance matnx of Cartestan posltlonal coordinates obtainable by computer slmulatlon and reqmres only calculation of a determinant The approxlmatlon for the absolute entropy 1s denved using a quantum-mechamcal approach and represents an upper hmlt for the quantum-mechamcal entropy Together with the easily accessible energy It offers a new way to calculate absolute and relative free energies of conformers The numerical apphcatlon of the method, which IS of particular mterest m the field of protein research, 1s demonstrated Hrlth the example of a short a-hellcal polypepttde

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