Walter Thiel

Publication Activity (10 Years)

Years Active: 1993-2019
Publications (10 Years): 8

Top Topics

Methodological Aspects

Approximation Error

Molecular Dynamics

Top Venues

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

Jeaphianne P. M. van Rijn, Andrés M. Escorcia, Walter Thiel
QM/MM study of the taxadiene synthase mechanism. J. Comput. Chem. 40 (21) (2019)
Xin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. J. Comput. Chem. 40 (4) (2019)
Andrés M. Escorcia, Jeaphianne P. M. van Rijn, Gui-Juan Cheng, Patrick Schrepfer, Thomas B. Brück, Walter Thiel
Molecular dynamics study of taxadiene synthase catalysis. J. Comput. Chem. 39 (19) (2018)
Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. J. Comput. Chem. 37 (19) (2016)
Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks
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. J. Comput. Aided Mol. Des. 30 (11) (2016)
Berit Heggen, Mahendra Patil, Walter Thiel
-Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not? J. Comput. Chem. 37 (2) (2016)
Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling. J. Comput. Chem. 36 (21) (2015)
Claudia Loerbroks, Andreas Heimermann, Walter Thiel
Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study. J. Comput. Chem. 36 (15) (2015)
Rong-Zhen Liao, Walter Thiel
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase. J. Comput. Chem. 34 (27) (2013)
Walter Thiel, Gerhard Hummer
Nobel 2013 Chemistry: Methods for computational chemistry. Nat. 504 (7478) (2013)
Katharina Meier, Walter Thiel, Wilfred F. van Gunsteren
On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations. J. Comput. Chem. 33 (4) (2012)
You Lu, Zhenggang Lan, Walter Thiel
Monomeric adenine decay dynamics influenced by the DNA environment. J. Comput. Chem. 33 (13) (2012)
Maja Parac, Markus Doerr, Christel M. Marian, Walter Thiel
QM/MM calculation of solvent effects on absorption spectra of guanine. J. Comput. Chem. 31 (1) (2010)
Elsa Sánchez-García, Markus Doerr, Walter Thiel
QM/MM study of the absorption spectra of DsRed.M1 chromophores. J. Comput. Chem. 31 (8) (2010)
Nikolaj Otte, Marco Bocola, Walter Thiel
Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases. J. Comput. Chem. 30 (1) (2009)
Jingjing Zheng, Ahmet Altun, Walter Thiel
in quantum mechanical/molecular mechanical studies. J. Comput. Chem. 28 (13) (2007)
Ahmet Altun, Sason Shaik, Walter Thiel
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. J. Comput. Chem. 27 (12) (2006)
Rainer Steiger, Christian H. Bischof, Bruno Lang, Walter Thiel
Using automatic differentiation to compute derivatives for a quantum-chemical computer program. Future Gener. Comput. Syst. 21 (8) (2005)
Axel Koslowski, Michael E. Beck, Walter Thiel
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach. J. Comput. Chem. 24 (6) (2003)
Zhongfang Chen, Haijun Jiao, Gotthard Seifert, Anselm H. C. Horn, Dengke Yu, Timothy Clark, Walter Thiel, Paul von Ragué Schleyer
The structure and stability of Si60 and Ge60 cages: A computational study. J. Comput. Chem. 24 (8) (2003)
Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren
Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics. J. Chem. Inf. Comput. Sci. 42 (2) (2002)
Kerstin Möhle, Hans-Jörg Hofmann, Walter Thiel
Description of peptide and protein secondary structures employing semiempirical methods. J. Comput. Chem. 22 (5) (2001)
Serguei Patchkovskii, Walter Thiel
NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O. J. Comput. Chem. 20 (12) (1999)
Dirk Bakowies, Walter Thiel
Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches. J. Comput. Chem. 17 (1) (1996)
Serguei Patchkovskii, Walter Thiel
Analytical second derivatives of the energy in MNDO methods. J. Comput. Chem. 17 (11) (1996)
Daron Green, Ian Boston, Walter Thiel
Parallelisation in quantum chemistry: the MNDO code. HPCN Europe (1995)
Matthias Kolb, Walter Thiel
Beyond the MNDO model: Methodical considerations and numerical results. J. Comput. Chem. 14 (7) (1993)
Matthias Kolb, Walter Thiel
MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene - helium complexes. J. Comput. Chem. 14 (1) (1993)