Walter Thiel - RankMe

28 papers Journal 27Unranked 1

Year	Rank	Type	Title / Venue / Authors
2019	J	`jnl`	Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. J. Comput. Chem. Xin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel
2019	J	`jnl`	QM/MM study of the taxadiene synthase mechanism. J. Comput. Chem. Jeaphianne P. M. van Rijn, Andrés M. Escorcia, Walter Thiel
2018	J	`jnl`	Molecular dynamics study of taxadiene synthase catalysis. J. Comput. Chem. Andrés M. Escorcia, Jeaphianne P. M. van Rijn, Gui-Juan Cheng, Patrick Schrepfer, Thomas B. Brück, Walter Thiel
2016	J	`jnl`	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. 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
2016	J	`jnl`	Cyclization of an J. Comput. Chem. Berit Heggen, Mahendra Patil, Walter Thiel
2016	J	`jnl`	Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. J. Comput. Chem. Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel
2015	J	`jnl`	Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling. J. Comput. Chem. Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel
2015	J	`jnl`	Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study. J. Comput. Chem. Claudia Loerbroks, Andreas Heimermann, Walter Thiel
2013	J	`jnl`	Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase. J. Comput. Chem. Rong-Zhen Liao, Walter Thiel
2013	J	`jnl`	Nobel 2013 Chemistry: Methods for computational chemistry. Nat. Walter Thiel, Gerhard Hummer
2012	J	`jnl`	Monomeric adenine decay dynamics influenced by the DNA environment. J. Comput. Chem. You Lu, Zhenggang Lan, Walter Thiel
2012	J	`jnl`	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. Katharina Meier, Walter Thiel, Wilfred F. van Gunsteren
2010	J	`jnl`	QM/MM calculation of solvent effects on absorption spectra of guanine. J. Comput. Chem. Maja Parac, Markus Doerr, Christel M. Marian, Walter Thiel
2010	J	`jnl`	QM/MM study of the absorption spectra of DsRed.M1 chromophores. J. Comput. Chem. Elsa Sánchez-García, Markus Doerr, Walter Thiel
2009	J	`jnl`	Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases. J. Comput. Chem. Nikolaj Otte, Marco Bocola, Walter Thiel
2007	J	`jnl`	Common system setup for the entire catalytic cycle of cytochrome P450 J. Comput. Chem. Jingjing Zheng, Ahmet Altun, Walter Thiel
2006	J	`jnl`	Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. J. Comput. Chem. Ahmet Altun, Sason Shaik, Walter Thiel
2005	J	`jnl`	Using automatic differentiation to compute derivatives for a quantum-chemical computer program. Future Gener. Comput. Syst. Rainer Steiger, Christian H. Bischof, Bruno Lang, Walter Thiel
2003	J	`jnl`	Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach. J. Comput. Chem. Axel Koslowski, Michael E. Beck, Walter Thiel
2003	J	`jnl`	The structure and stability of Si60 and Ge60 cages: A computational study. J. Comput. Chem. Zhongfang Chen, Haijun Jiao, Gotthard Seifert, Anselm H. C. Horn, Dengke Yu, Timothy Clark, Walter Thiel, Paul von Ragué Schleyer
2002	J	`jnl`	Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics. J. Chem. Inf. Comput. Sci. Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren
2001	J	`jnl`	Description of peptide and protein secondary structures employing semiempirical methods. J. Comput. Chem. Kerstin Möhle, Hans-Jörg Hofmann, Walter Thiel
1999	J	`jnl`	NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O. J. Comput. Chem. Serguei Patchkovskii, Walter Thiel
1996	J	`jnl`	Analytical second derivatives of the energy in MNDO methods. J. Comput. Chem. Serguei Patchkovskii, Walter Thiel
1996	J	`jnl`	Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches. J. Comput. Chem. Dirk Bakowies, Walter Thiel
1995	—	`conf`	Parallelisation in quantum chemistry: the MNDO code. HPCN Europe Daron Green, Ian Boston, Walter Thiel
1993	J	`jnl`	Beyond the MNDO model: Methodical considerations and numerical results. J. Comput. Chem. Matthias Kolb, Walter Thiel
1993	J	`jnl`	MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene - helium complexes. J. Comput. Chem. Matthias Kolb, Walter Thiel