Walter Thiel - researchr alias

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Viewing Publication 1 - 28 from 28

2019

QM/MM study of the taxadiene synthase mechanismJeaphianne P. M. van Rijn, Andrés M. Escorcia, Walter Thiel. jcc, 40(21):1902-1910, 2019. [doi]

Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximationXin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel. jcc, 40(4):638-649, 2019. [doi]

2018

Molecular dynamics study of taxadiene synthase catalysisAndrés M. Escorcia, Jeaphianne P. M. van Rijn, Gui-Juan Cheng, Patrick Schrepfer, Thomas B. Brück, Walter Thiel. jcc, 39(19):1215-1225, 2018. [doi]

2016

2015

Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM studyClaudia Loerbroks, Andreas Heimermann, Walter Thiel. jcc, 36(15):1114-1123, 2015. [doi]

Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingTatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel. jcc, 36(21):1621-1630, 2015. [doi]

2013

Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydrataseRong-Zhen Liao, Walter Thiel. jcc, 34(27):2389-2397, 2013. [doi]

Nobel 2013 Chemistry: Methods for computational chemistryWalter Thiel, Gerhard Hummer. nature, 504(7478):96-97, 2013. [doi]

2012

Monomeric adenine decay dynamics influenced by the DNA environmentYou Lu, Zhenggang Lan, Walter Thiel. jcc, 33(13):1225-1235, 2012. [doi]

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulationsKatharina Meier, Walter Thiel, Wilfred F. van Gunsteren. jcc, 33(4):363-378, 2012. [doi]

2010

QM/MM calculation of solvent effects on absorption spectra of guanineMaja Parac, Markus Doerr, Christel M. Marian, Walter Thiel. jcc, 31(1):90-106, 2010. [doi]

QM/MM study of the absorption spectra of DsRed.M1 chromophoresElsa Sanchez-Garcia, Markus Doerr, Walter Thiel. jcc, 31(8):1603-1612, 2010. [doi]

2009

Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolasesNikolaj Otte, Marco Bocola, Walter Thiel. jcc, 30(1):154-162, 2009. [doi]

2007

Common system setup for the entire catalytic cycle of cytochrome P450::cam:: in quantum mechanical/molecular mechanical studiesJingjing Zheng, Ahmet Altun, Walter Thiel. jcc, 28(13):2147-2158, 2007. [doi]

2006

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphorAhmet Altun, Sason Shaik, Walter Thiel. jcc, 27(12):1324-1337, 2006. [doi]

2005

Using automatic differentiation to compute derivatives for a quantum-chemical computer programRainer Steiger, Christian H. Bischof, Bruno Lang, Walter Thiel. fgcs, 21(8):1324-1332, 2005. [doi]

2003

The structure and stability of Si60 and Ge60 cages: A computational studyZhongfang Chen, Haijun Jiao, Gotthard Seifert, Anselm H. C. Horn, Dengke Yu, Timothy Clark, Walter Thiel, Paul von Ragué Schleyer. jcc, 24(8):948-953, 2003. [doi]

Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approachAxel Koslowski, Michael E. Beck, Walter Thiel. jcc, 24(6):714-726, 2003. [doi]

2002

Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial StatisticsFred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren. jcisd, 42(2):414-428, 2002. [doi]

2001

Description of peptide and protein secondary structures employing semiempirical methodsKerstin Möhle, Hans-Jörg Hofmann, Walter Thiel. jcc, 22(5):509-520, 2001. [doi]

1999

NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and OSerguei Patchkovskii, Walter Thiel. jcc, 20(12):1220-1245, 1999. [doi]

1996

Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approachesDirk Bakowies, Walter Thiel. jcc, 17(1):87-108, 1996. [doi]

Analytical second derivatives of the energy in MNDO methodsSerguei Patchkovskii, Walter Thiel. jcc, 17(11):1318-1327, 1996. [doi]

1995

Parallelisation in quantum chemistry: the MNDO codeDaron Green, Ian Boston, Walter Thiel. hpcn 1995: 880-885

1993

MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene - helium complexesMatthias Kolb, Walter Thiel. jcc, 14(1):37-44, 1993. [doi]

Beyond the MNDO model: Methodical considerations and numerical resultsMatthias Kolb, Walter Thiel. jcc, 14(7):775-789, 1993. [doi]

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