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Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.

G. König, F. IV, J. Huang, A. Simmonett, F. Tofoleanu, J. Lee, P. Dral, S. Prasad, M. Jones, Y. Shao, W. Thiel, and B. Brooks. J. Comput. Aided Mol. Des., 30 (11): 989-1006 (2016)

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Walter Thiel

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On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical StudyM. Mladenovic, R. Fink, W. Thiel, T. Schirmeister, and B. Engels. Journal of the American Chemical Society, 130 (27): 8696--8705 (July 2008)Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.G. König, F. IV, J. Huang, A. Simmonett, F. Tofoleanu, J. Lee, P. Dral, S. Prasad, M. Jones, Y. Shao and 2 other author(s). J. Comput. Aided Mol. Des., 30 (11): 989-1006 (2016)Beyond the MNDO model: Methodical considerations and numerical results.M. Kolb, and W. Thiel. J. Comput. Chem., 14 (7): 775-789 (1993)NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O.S. Patchkovskii, and W. Thiel. J. Comput. Chem., 20 (12): 1220-1245 (1999)Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.A. Altun, S. Shaik, and W. Thiel. J. Comput. Chem., 27 (12): 1324-1337 (2006)Description of peptide and protein secondary structures employing semiempirical methods.K. Möhle, H. Hofmann, and W. Thiel. J. Comput. Chem., 22 (5): 509-520 (2001)Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach.A. Koslowski, M. Beck, and W. Thiel. J. Comput. Chem., 24 (6): 714-726 (2003)QM/MM study of the taxadiene synthase mechanism.J. van Rijn, A. Escorcia, and W. Thiel. J. Comput. Chem., 40 (21): 1902-1910 (2019)Multipoles and SymmetryA. Gelessus, W. Thiel, and W. Weber. Journal of Chemical Education, 72 (6): 505 (June 1995)Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2.T. Vasilevskaya, M. Khrenova, A. Nemukhin, and W. Thiel. J. Comput. Chem., 37 (19): 1801-1809 (2016)

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Walter Thiel

Walter Thiel

Walter Thiel

Walter Thiel

Walter Thiel

Other publications of authors with the same name

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