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The "Hot-Solvent/Cold-Solute" Problem Revisited.
- M. Lingenheil, R. Denschlag, R. Reichold, P. Tavan
- Engineering, ChemistryJournal of chemical theory and computation
- 8 July 2008
A temperature control strategy is proposed that provides a homogeneous temperature distribution throughout the system together with the correct statistical ensemble for the solute molecule while, on the other hand, minimally perturbing its dynamics.
Conformational properties of 4-mercaptoproline and related derivatives.
A polarizable force field for computing the infrared spectra of the polypeptide backbone.
- V. Schultheis, R. Reichold, B. Schropp, P. Tavan
- ChemistryThe journal of physical chemistry. B
- 9 September 2008
It is shown that the large solvatochromic effects observed in the IR spectra of NMA upon transfer from the gas phase into aqueous solution are not only excellently reproduced by DFT/MM simulations but are also nicely modeled by the PMM/II approach.