A novel approach to the calculation of the free energy due to molecular flexibility

DOI10.1023/A:1026480304559zbMath1049.92518MaRDI QIDQ5934317

Mihaly Mezei

Publication date: 19 June 2001

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

zbMATH Keywords

thermodynamic integrationfree energymolecular flexibilityMonte Carlo computer simulation

Mathematics Subject Classification ID

Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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