期刊
CHEMICAL PHYSICS LETTERS
卷 348, 期 3-4, 页码 337-342出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(01)01129-0
关键词
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We propose a simple, efficient bridge correction of the one-dimensional reference interaction site model (1D-RISM) theory. By combining the modified RISM method with the Kirkwood-Buff theory, the partial molar volume (PMV) is calculated for the 20 amino acids and for oligopeptides of glutamic. acids in extended and oc-helix conformations. The bridge correction drastically improves agreement between the calculated values and the experimental data. (C) 2001 Elsevier Science B.V. All rights reserved.
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