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1

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis

Marcus Elstner, Qiang Cui, Petra Munih, Efthimios Kaxiras, Thomas Frauenheim, Martin Karplus

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 777 KB

english, 2003

2

Neuromelanin, neurotransmitter status and brainstem location determine the differential vulnerability of catecholaminergic neurons to mitochondrial DNA deletions

Matthias Elstner, Sarina K Müller, Lars Leidolt, Christoph Laub, Lena Krieg, Falk Schlaudraff, Birgit Liss, Chris Morris, Douglass M Turnbull, Eliezer Masliah, Holger Prokisch, Thomas Klopstock, Andre

Journal:

Molecular Brain

Year:

2011

Language:

english

File:

PDF, 4.12 MB

english, 2011

3

Parametrization of the SCC-DFTB Method for Halogens

Kubař, Tomáš, Bodrog, Zoltán, Gaus, Michael, Köhler, Christof, Aradi, Bálint, Frauenheim, Thomas, Elstner, Marcus

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 449 KB

english, 2013

4

Vierpunkt‐Biegeversuch für thermisch gebogenes Glas

Engelmann, Michael, Bukieda, Paulina, Weller, Bernhard, Elstner, Michael, Broich, Markus, Teichmann, Thomas, Kohn, Jürgen, Gruber, Reinhard, Wittwer, Jost

Journal:

Year:

2019

Language:

german

File:

PDF, 2.00 MB

german, 2019

5

Vierpunkt‐Biegeversuch für thermisch gebogenes Glas

Bukieda, Paulina, Engelmann, Michael, Weller, Bernhard, Elstner, Michael, Broich, Markus, Teichmann, Thomas, Kohn, Jürgen, Gruber, Reinhard, Wittwer, Jost

Journal:

Year:

2019

Language:

german

File:

PDF, 1.26 MB

german, 2019

6

Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and of N-acetyl-(L-Ala)nN′-methylamide helices in water solution

Wen-Ge Han, Marcus Elstner, K. J. Jalkanen, Thomas Frauenheim, Sándor Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 406 KB

english, 2000

7

Reply

Matthias Elstner, Peter Lichtner, Claudia Schulte, Thomas Gasser, Thomas Meitinger, Holger Prokisch, Douglass M. Turnbull

Journal:

Annals of Neurology

Year:

2010

Language:

english

File:

PDF, 89 KB

english, 2010

8

An approximate DFT method for QM/MM simulations of biological structures and processes

Marcus Elstner, Thomas Frauenheim, Sándor Suhai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 164 KB

english, 2003

9

Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations

Marcus Elstner, Karl J. Jalkanen, Michaela Knapp-Mohammady, Thomas Frauenheim, Sándor Suhai

Journal:

Chemical Physics

Year:

2001

Language:

english

File:

PDF, 170 KB

english, 2001

10

Quantum mechanics simulation of protein dynamics on long timescale

Haiyan Liu, Marcus Elstner, Efthimios Kaxiras, Thomas Frauenheim, Jan Hermans, Weitao Yang

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2001

Language:

english

File:

PDF, 269 KB

english, 2001

11

Expression analysis of dopaminergic neurons in Parkinson’s disease and aging links transcriptional dysregulation of energy metabolism to cell death

Matthias Elstner, Christopher M. Morris, Katharina Heim, Andreas Bender, Divya Mehta, Evelyn Jaros, Thomas Klopstock, Thomas Meitinger, Douglass M. Turnbull, Holger Prokisch

Journal:

Acta Neuropathologica

Year:

2011

Language:

english

File:

PDF, 583 KB

english, 2011

12

Kinderpsychiatrie und Infant Mental Health

Journal:

Pädiatrie & Pädologie

Year:

2011

Language:

german

File:

PDF, 1.65 MB

german, 2011

13

Computational photochemistry of retinal proteins

Marius Wanko, Michael Hoffmann, Thomas Frauenheim, Marcus Elstner

Journal:

Journal of Computer-Aided Molecular Design

Year:

2006

Language:

english

File:

PDF, 270 KB

english, 2006

14

Identification of diagnostic serum protein profiles of glioblastoma patients

Anja Elstner, Florian Stockhammer, Trong-Nghia Nguyen-Dobinsky, Quang Long Nguyen, Ingo Pilgermann, Amanjit Gill, Anke Guhr, Tingguo Zhang, Kajetan von Eckardstein, Thomas Picht, Julian Veelken, Rober

Journal:

Journal of Neuro-Oncology

Year:

2011

Language:

english

File:

PDF, 437 KB

english, 2011

15

MitoP2: An Integrative Tool for the Analysis of the Mitochondrial Proteome

Matthias Elstner, Christophe Andreoli, Uwe Ahting, Igor Tetko, Thomas Klopstock, Thomas Meitinger, Holger Prokisch

Journal:

Molecular Biotechnology

Year:

2008

Language:

english

File:

PDF, 762 KB

english, 2008

16

Performance of the AM1, PM3, and SCC-DFTB methods in the study of conjugated Schiff base molecules

Hongyi Zhou, Emad Tajkhorshid, Thomas Frauenheim, Sándor Suhai, Marcus Elstner

Journal:

Chemical Physics

Year:

2002

Language:

english

File:

PDF, 142 KB

english, 2002

17

Familial carpal tunnel syndrome: further evidence for a genetic contribution

Matthias Elstner, Thomas Bettecken, Maria Wasner, Franziska Anneser, Martin Dichgans, Thomas Meitinger, Thomas Gasser, Thomas Klopstock

Journal:

Clinical Genetics

Year:

2006

Language:

english

File:

PDF, 117 KB

english, 2006

18

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

Elstner, Marcus, Hobza, Pavel, Frauenheim, Thomas, Suhai, Sándor, Kaxiras, Efthimios

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 270 KB

english, 2001

19

Differential effects on innate versus adaptive immune responses by WF10

Thomas Giese, Michael S. McGrath, Susanne Stumm, Harald Schempp, Erich Elstner, Stefan C. Meuer

Journal:

Cellular Immunology

Year:

2004

Language:

english

File:

PDF, 606 KB

english, 2004

20

Glutamate-induced cell death in neuronal HT22 cells is attenuated by extracts from St. John's wort (Hypericum perforatum L.)

Anja Breyer, Matthias Elstner, Thomas Gillessen, Dieter Weiser, Erich Elstner

Journal:

Year:

2007

Language:

english

File:

PDF, 374 KB

english, 2007

21

Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics

Hiroshi Watanabe, Marcus Elstner, Thomas Steinbrecher

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 542 KB

english, 2012

22

Mutations in the pantothenate kinase gene PANK2 are not associated with Parkinson disease

Thomas Klopstock, Matthias Elstner, Christoph B. Lücking, Bertram Müller-Myhsok, Thomas Gasser, Evelyn Botz, Peter Lichtner, Konstanze Hörtnagel

Journal:

Neuroscience Letters

Year:

2005

Language:

english

File:

PDF, 61 KB

english, 2005

23

Long-term creatine supplementation is safe in aged patients with Parkinson disease

Andreas Bender, Walter Samtleben, Matthias Elstner, Thomas Klopstock

Journal:

Nutrition Research

Year:

2008

Language:

english

File:

PDF, 399 KB

english, 2008

24

A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method

Cui, Qiang, Elstner, Marcus, Kaxiras, Efthimios, Frauenheim, Thomas, Karplus, Martin

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 361 KB

english, 2001

25

Peptide-Lipid Interactions of the Stress-Response Peptide TisB That Induces Bacterial Persistence

Steinbrecher, Thomas, Prock, Sebastian, Reichert, Johannes, Wadhwani, Parvesh, Zimpfer, Benjamin, Bürck, Jochen, Berditsch, Marina, Elstner, Marcus, Ulrich, Anne S.

Journal:

Biophysical Journal

Year:

2012

Language:

english

File:

PDF, 1.44 MB

english, 2012

26

The chair-side transitional denture

Peter A. Guevara, E. Thomas Elstner Jr.

Journal:

The Journal of Prosthetic Dentistry

Year:

1976

Language:

english

File:

PDF, 680 KB

english, 1976

27

Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors

Wolter, Tino, Steinbrecher, Thomas, Elstner, Marcus, Seifert, Roland

Journal:

Year:

2013

Language:

english

File:

PDF, 4.55 MB

english, 2013

28

Atomistic simulations of complex materials: ground-state and excited-state properties

Frauenheim, Thomas, Seifert, Gotthard, Elstner, Marcus, Niehaus, Thomas, Köhler, Christof, Amkreutz, Marc, Sternberg, Michael, Hajnal, Zoltán, Carlo, Aldo Di, Suhai, Sándor

Journal:

Journal of Physics Condensed Matter

Year:

2002

Language:

english

File:

PDF, 707 KB

english, 2002

29

Lewy body pathology is associated with mitochondrial DNA damage in Parkinson's disease

Müller, Sarina K., Bender, Andreas, Laub, Christoph, Högen, Tobias, Schlaudraff, Falk, Liss, Birgit, Klopstock, Thomas, Elstner, Matthias

Journal:

Neurobiology of Aging

Year:

2013

Language:

english

File:

PDF, 174 KB

english, 2013

30

Binding of Hydroxyquinoline Probes to Human Serum Albumin: Combining Molecular Modeling and Förster’s Resonance Energy Transfer Spectroscopy to Understand Flexible Ligand Binding

Abou-Zied, Osama K., Al-Lawatia, Najla, Elstner, Marcus, Steinbrecher, Thomas B.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 540 KB

english, 2013

31

Effect of Polarization on the Opsin Shift in Rhodopsins. 1. A Combined QM/QM/MM Model for Bacteriorhodopsin and Pharaonis Sensory Rhodopsin II

Wanko, Marius, Hoffmann, Michael, Frauenheim, Thomas, Elstner, Marcus

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 235 KB

english, 2008

32

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies †

Witek, Henryk A., Köhler, Christof, Frauenheim, Thomas, Morokuma, Keiji, Elstner, Marcus

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 171 KB

english, 2007

33

Charge Transfer in E. coli DNA Photolyase: Understanding Polarization and Stabilization Effects via QM/MM Simulations

Lüdemann, Gesa, Woiczikowski, P. Benjamin, Kubař, Tomáš, Elstner, Marcus, Steinbrecher, Thomas B.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 2.86 MB

english, 2013

34

Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data

Krüger, Thomas, Elstner, Marcus, Schiffels, Peter, Frauenheim, Thomas

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 371 KB

english, 2005

35

Charge Transfer in Model Peptides: Obtaining Marcus Parameters from Molecular Simulation

Heck, Alexander, Woiczikowski, P. Benjamin, Kubař, Tomáš, Giese, Bernd, Elstner, Marcus, Steinbrecher, Thomas B.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

36

Structure Analysis and MD Simulation of the Biofilm Promoting Peptide TisB from E. coli

Prock, Sebastian, Steinbrecher, Thomas, Buerck, Jochen, Wadhwani, Parvesh, Zimpfer, Benjamin, Elstner, Marcus, Ulrich, Anne S.

Journal:

Biophysical Journal

Year:

2012

Language:

english

File:

PDF, 52 KB

english, 2012

37

Nonadiabatic QM/MM Simulations of Fast Charge Transfer in Escherichia coli DNA Photolyase

Woiczikowski, Paul Benjamin, Steinbrecher, Thomas, Kubař, Tomáš, Elstner, Marcus

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 6.09 MB

english, 2011

38

Effect of Polarization on the Opsin Shift in Rhodopsins. 2. Empirical Polarization Models for Proteins

Wanko, Marius, Hoffmann, Michael, Frähmcke, Jan, Frauenheim, Thomas, Elstner, Marcus

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 789 KB

english, 2008

39

Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II

Hoffmann, Michael, Wanko, Marius, Strodel, Paul, König, Peter H., Frauenheim, Thomas, Schulten, Klaus, Thiel, Walter, Tajkhorshid, Emad, Elstner, Marcus

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 182 KB

english, 2006

40

Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals

Heck, Alexander, Woiczikowski, P. Benjamin, Kubař, Tomáš, Welke, Kai, Niehaus, Thomas, Giese, Bernd, Skourtis, Spiros, Elstner, Marcus, Steinbrecher, Thomas B.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.90 MB

english, 2014

41

11- cis -Retinal Protonated Schiff Base: Influence of the Protein Environment on the Geometry of the Rhodopsin Chromophore †

Sugihara, Minoru, Buss, Volker, Entel, Peter, Elstner, Marcus, Frauenheim, Thomas

Journal:

Year:

2002

Language:

english

File:

PDF, 153 KB

english, 2002

42

Theoretical study of a body-centered-tetragonal phase of carbon nitride

Kim, Eunja, Chen, Changfeng, Köhler, Thomas, Elstner, Marcus, Frauenheim, Thomas

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 441 KB

english, 2001

43

“Proton Holes” in Long-Range Proton Transfer Reactions in Solution and Enzymes: A Theoretical Analysis

Riccardi, Demian, König, Peter, Prat-Resina, Xavier, Yu, Haibo, Elstner, Marcus, Frauenheim, Thomas, Cui, Qiang

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 443 KB

english, 2006

44

Molecular origin of differences in hole and electron mobility in amorphous Alq3—a multiscale simulation study

Fuchs, Andreas, Steinbrecher, Thomas, Mommer, Mario S., Nagata, Yuki, Elstner, Marcus, Lennartz, Christian

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.06 MB

english, 2012

45

Theoretical investigation of the high-pressure behavior of nitric acid

Méreau, Raphaël, Mathieu, Didier, Elstner, Marcus, Frauenheim, Thomas

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 315 KB

english, 2004

46

Electronic structure of overstretched DNA

Maragakis, Paul, Barnett, Ryan Lee, Kaxiras, Efthimios, Elstner, Marcus, Frauenheim, Thomas

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 121 KB

english, 2002

47

Tetragonal Crystalline Carbon Nitrides: Theoretical Predictions

Kim, Eunja, Chen, Changfeng, Köhler, Thomas, Elstner, Marcus, Frauenheim, Thomas

Journal:

Physical Review Letters

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

48

Biochemical Activities of Extracts from Hypericum perforatum L. 1st Communication: Inhibition of dopamine - β - hydroxylase

Kleber, Elisabeth, Obry, Thomas, Hippeli, Susanne, Schneider, Werner, Elstner, Erich

Journal:

Arzneimittelforschung

Year:

2011

File:

PDF, 98 KB

2011

49

Die Anwendung von Corticosteroiden und Immunglobulinen bei der akuten und der chronischen Immunthrombozytopenie im Kindesalter

Höcker-Schulz, Sonja, Elstner, Thomas, Pawlosky, Johanna, Gadner, Helmut

Journal:

Klinische Pädiatrie

Year:

1997

File:

PDF, 427 KB

1997

50

Hydrogen Storage in Single-Walled and Multi-Walled Carbon Nanotubes

Lee, Seung Mi, Frauenheim, Thomas, Elstner, Marcus, Hwang, Yong Gyoo, Lee, Young Hee

Journal:

MRS Proceedings

Year:

1999

Language:

english

File:

PDF, 2.09 MB

english, 1999