Walter Thiel

According to our database1, Walter Thiel authored at least 28 papers between 1993 and 2019.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Article 
PhD thesis 
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Links

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Bibliography

2019
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.
J. Comput. Chem., 2019

QM/MM study of the taxadiene synthase mechanism.
J. Comput. Chem., 2019

2018
Molecular dynamics study of taxadiene synthase catalysis.
J. Comput. Chem., 2018

2016
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2.
J. Comput. Chem., 2016

Cyclization of an <i>α</i>, <i>β</i>-Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not?
J. Comput. Chem., 2016

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., 2016

2015
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling.
J. Comput. Chem., 2015

Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study.
J. Comput. Chem., 2015

2013
Nobel 2013 Chemistry: Methods for computational chemistry.
Nat., 2013

Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.
J. Comput. Chem., 2013

2012
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., 2012

Monomeric adenine decay dynamics influenced by the DNA environment.
J. Comput. Chem., 2012

2010
QM/MM study of the absorption spectra of DsRed.M1 chromophores.
J. Comput. Chem., 2010

QM/MM calculation of solvent effects on absorption spectra of guanine.
J. Comput. Chem., 2010

2009
Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases.
J. Comput. Chem., 2009

2007
Common system setup for the entire catalytic cycle of cytochrome P450<sub>cam</sub> in quantum mechanical/molecular mechanical studies.
J. Comput. Chem., 2007

2006
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.
J. Comput. Chem., 2006

2005
Using automatic differentiation to compute derivatives for a quantum-chemical computer program.
Future Gener. Comput. Syst., 2005

2003
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach.
J. Comput. Chem., 2003

The structure and stability of Si60 and Ge60 cages: A computational study.
J. Comput. Chem., 2003

2002
Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics.
J. Chem. Inf. Comput. Sci., 2002

2001
Description of peptide and protein secondary structures employing semiempirical methods.
J. Comput. Chem., 2001

1999
NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O.
J. Comput. Chem., 1999

1996
Analytical second derivatives of the energy in MNDO methods.
J. Comput. Chem., 1996

Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches.
J. Comput. Chem., 1996

1995
Parallelisation in quantum chemistry: the MNDO code.
Proceedings of the High-Performance Computing and Networking, 1995

1993
Beyond the MNDO model: Methodical considerations and numerical results.
J. Comput. Chem., 1993

MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene - helium complexes.
J. Comput. Chem., 1993


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