%0 Journal Article %1 kae06 %A Kästner, J. %A Senn, H. M. %A Thiel, S. %A Otte, N. %A Thiel, W. %D 2006 %J J. Chem. Theory Comput. %K chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem %P 452 %R 10.1021/ct050252w %T QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction %U http://dx.doi.org/10.1021/ct050252w %V 2

@article{kae06, added-at = {2019-02-14T10:47:13.000+0100}, author = {K\"astner, J. and Senn, H. M. and Thiel, S. and Otte, N. and Thiel, W.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/21cb9b3424425fc171a68d2ca260501b6/theochem}, comment = {was kae05a!}, doi = {10.1021/ct050252w}, file = {kae05a.pdf:kae05a.pdf:PDF}, interhash = {ebcc3d74dfd6e76753f4204e5600c674}, intrahash = {1cb9b3424425fc171a68d2ca260501b6}, journal = {J. Chem. Theory Comput.}, keywords = {chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem}, pages = 452, timestamp = {2019-02-14T09:47:13.000+0100}, title = {{QM/MM} Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction}, url = {http://dx.doi.org/10.1021/ct050252w}, volume = 2, year = 2006 }