Collection
Tim Clark 70th Birthday Festschrift
- Submission status
- Closed
Guest edited by Harald Lanig and Christof Jaeger
Articles (30 in this collection)
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How water affects mercury–halogen interaction in the atmosphere
Authors
- Tetiana Zubatiuk
- Glake Hill
- Jerzy Leszczynski
- Content type: Original Paper
- Published: 25 November 2019
- Article: 357
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The structural basis for membrane assembly of immunoreceptor signalling complexes
Authors (first, second and last of 4)
- Namita Dube
- Jan K. Marzinek
- Peter J. Bond
- Content type: Original Paper
- Published: 27 August 2019
- Article: 277
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The influence of water potential in simulation: a catabolite activator protein case study
Authors
- Steven Y. Liem
- Paul L. A. Popelier
- Content type: Original Paper
- Open Access
- Published: 10 July 2019
- Article: 216
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Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
Authors
- Mariana Kozlowska
- Bernd Meyer
- Pawel Rodziewicz
- Content type: Original Paper
- Open Access
- Published: 29 June 2019
- Article: 206
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Solid state NMR and computational studies on cyclopentadienyl lithium
Authors
- Haijun Jiao
- Walter Bauer
- Content type: Original Paper
- Published: 19 June 2019
- Article: 196
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Structure-based exploration of an allosteric binding pocket in the NTS1 receptor using bitopic NT(8-13) derivatives and molecular dynamics simulations
Authors (first, second and last of 5)
- Ralf Christian Kling
- Carolin Burchardt
- Peter Gmeiner
- Content type: Original Paper
- Published: 17 June 2019
- Article: 193
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Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors
Authors
- Ahmed M. El Kerdawy
- Alaa A. Osman
- Marwa A. Zaater
- Content type: Original Paper
- Published: 25 May 2019
- Article: 171
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Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation
Authors
- Ozge Ozkilinc
- Hakan Kayi
- Content type: Original Paper
- Published: 21 May 2019
- Article: 167
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On the orthogonality of states with approximate wavefunctions
Authors
- V. N. Glushkov
- X. Assfeld
- Content type: Original Paper
- Published: 07 May 2019
- Article: 148
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pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach
Authors (first, second and last of 5)
- Nicolas Tielker
- Lukas Eberlein
- Stefan M. Kast
- Content type: Original Paper
- Published: 30 April 2019
- Article: 139
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Computational investigation of Au·H hydrogen bonds involving neutral AuI N-heterocyclic carbene complexes and amphiprotic binary hydrides
Authors (first, second and last of 4)
- Ferdinand Groenewald
- Helgard G. Raubenheimer
- Catharine Esterhuysen
- Content type: Original Paper
- Published: 26 April 2019
- Article: 135
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Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer
Authors
- Tore Brinck
- André Nyberg Borrfors
- Content type: Original Paper
- Open Access
- Published: 24 April 2019
- Article: 125
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Molecular dynamics investigation of halogenated amyloidogenic peptides
Authors (first, second and last of 6)
- Alfonso Gautieri
- Alberto Milani
- Pierangelo Metrangolo
- Content type: Original Paper
- Published: 24 April 2019
- Article: 124
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What is semiempirical molecular orbital theory approximating?
Authors
- Johannes T. Margraf
- Pavlo O. Dral
- Content type: Original Paper
- Published: 16 April 2019
- Article: 119
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De novo design of anticancer peptides by ensemble artificial neural networks
Authors (first, second and last of 7)
- Francesca Grisoni
- Claudia S. Neuhaus
- Gisbert Schneider
- Content type: Original Paper
- Published: 05 April 2019
- Article: 112
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σ-Holes and Si···N intramolecular interactions
Authors
- Jane S. Murray
- Peter Politzer
- Content type: Original Paper
- Published: 27 March 2019
- Article: 101
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Knowledge discovery through chemical space networks: the case of organic electronics
Authors (first, second and last of 4)
- Christian Kunkel
- Christoph Schober
- Karsten Reuter
- Content type: Original Paper
- Published: 07 March 2019
- Article: 87
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Study of the Wilcox torsion balance in solution for a Tröger’s base derivative with hexyl-and heptyl substituents using a combined molecular mechanics and quantum chemistry approach
Authors
- Andreas Heßelmann
- Federica Ferraro
- Content type: Original Paper
- Published: 18 February 2019
- Article: 69
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Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis
Authors (first, second and last of 4)
- Wilma Groenewald
- Ricardo A. Parra-Cruz
- Anna K. Croft
- Content type: Original Paper
- Open Access
- Published: 14 February 2019
- Article: 68
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Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation
Authors (first, second and last of 5)
- Cai-Hong Guo
- Dandan Yang
- Haijun Jiao
- Content type: Original Paper
- Published: 12 February 2019
- Article: 61
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Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study
Authors (first, second and last of 7)
- Shahbaz Ahmad
- Elisabeth A. Berry
- Michael Bühl
- Content type: Original Paper
- Open Access
- Published: 25 January 2019
- Article: 45
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Structural, energetic, and vibrational properties of the homodimers of the silyl, germyl, and stannyl halides, (MH3X)2 (M = Si, Ge, Sn; X = F, Cl, Br, I)
Authors
- Ponnadurai Ramasami
- Thomas A. Ford
- Content type: Original Paper
- Published: 24 January 2019
- Article: 44
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Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons
Authors
- Johannes Träg
- Dirk Zahn
- Content type: Original Paper
- Published: 18 January 2019
- Article: 39
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Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers
Authors
- Danyil Huraskin
- Anselm H. C. Horn
- Content type: Original Paper
- Published: 12 January 2019
- Article: 37
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Diels-Alder reactivities of cycloalkenediones with tetrazine
Authors (first, second and last of 5)
- Brian J. Levandowski
- Trevor A. Hamlin
- K. N. Houk
- Content type: Original Paper
- Published: 09 January 2019
- Article: 33
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Computational estimation of the acidities of purines and indoles
Authors
- Kara L. Geremia
- Paul G. Seybold
- Content type: Original Paper
- Published: 03 January 2019
- Article: 12
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An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry
Authors
- James J. P. Stewart
- Content type: Original Paper
- Open Access
- Published: 26 December 2018
- Article: 7
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Binding of histamine to the H1 receptor—a molecular dynamics study
Authors
- Christian A. Söldner
- Anselm H. C. Horn
- Heinrich Sticht
- Content type: Original Paper
- Published: 29 November 2018
- Article: 346
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The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation
Authors
- Xingyong Wang
- Haibo Yu
- Content type: Original Paper
- Published: 23 October 2018
- Article: 319