DFT/MM Description of Flavin IR Spectra in BLUF Domains
Rieff, Benjamin, Bauer, Sebastian, Mathias, Gerald, Tavan, Paul
Published in The journal of physical chemistry. B (29.09.2011)
Published in The journal of physical chemistry. B (29.09.2011)
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IR Spectra of Flavins in Solution: DFT/MM Description of Redox Effects
Rieff, Benjamin, Bauer, Sebastian, Mathias, Gerald, Tavan, Paul
Published in The journal of physical chemistry. B (10.03.2011)
Published in The journal of physical chemistry. B (10.03.2011)
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Relaxation time prediction for a light switchable peptide by molecular dynamics
DENSCHLAG, Robert, SCHREIER, Wolfgang J, RIEFF, Benjamin, SCHRADER, Tobias E, KOLLER, Florian O, MORODER, Luis, ZINTH, Wolfgang, TAVAN, Paul
Published in Physical chemistry chemical physics : PCCP (21.06.2010)
Published in Physical chemistry chemical physics : PCCP (21.06.2010)
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Relaxation time prediction for a light switchable peptide by molecular dynamicsElectronic supplementary information (ESI) available: 7 tables, 7 figures, and a text explaining the additional material. The convergence of the REST simulations is illustrated by Fig. S12 and the differences induced into the free-energy landscapes of cAPB at 300 K (cf. Fig. 3) by the two force fields are discussed. The proton distances relevant for comparisons of NMR and REST simulation data are listed in Tables S4 a
Denschlag, Robert, Schreier, Wolfgang J, Rieff, Benjamin, Schrader, Tobias E, Koller, Florian O, Moroder, Luis, Zinth, Wolfgang, Tavan, Paul
Year of Publication 03.06.2010
Year of Publication 03.06.2010
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