Publications
| 2009 |
21. |
Featured Article:
"Collective Dynamics of Periplasmic Glutamine Binding Protein upon
Domain Closure"; Hannes H. Loeffler and Akio Kita,
Biophys. J., 97(2009), 2541–2549.
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20. |
"Ectodomain orientation, conformational plasticity and
oligomerization of ErbB1 receptors investigated by molecular
dynamics"; Johannes Kaestner, Hannes H. Loeffler,
Selene K. Roberts, Marisa L. Martin-Fernandez and Martyn D. Winn,
J. Struct. Biol., 167(2009), 117–128.
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| 2006 |
19. |
"Water Exchange Dynamics of Manganese(II), Cobalt(II), and Nickel(II)
Ions in Aqueous Solution"; Hannes H. Loeffler, Ahmed
M. Mohammed, Yasuhiro Inada, and Shigenobu Funahashi,
J. Comput. Chem., 27(2006), 1944–1949.
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18. |
"Water Exchange Dynamics of Lithium(I) Ion in Aqueous
Solution"; Hannes H. Loeffler, Yasuhiro Inada, and Shigenobu
Funahashi, J. Phys. Chem. B, 110(2006), 5690–5696.
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| 2005 |
17. |
"Quantum Mechanical/Molecular Mechanical Molecular Dynamic
Simulation of Zinc(II) Ion in Water"; Ahmed M. Mohammed,
Hannes H. Loeffler, Yasuhiro Inada, Ken-ichiro Tanada and
Shigenobu Funahashi, J. Mol. Liq., 119(2005), 55–62.
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16. |
"Water Exchange Mechanisms for Zinc(II), Cadmium(II) and Mercury(II)
Ions in Water as Studied by Umbrella Sampling Molecular Dynamics
Simulations"; Yasuhiro Inada, Ahmed M. Mohammed,
Hannes H. Loeffler and Shigenobu Funahashi,
Helv. Chim. Acta, 88(2005), 461–469.
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| 2003 |
15. |
"Lithium(I) Ion Hydration: A QM/MM–MD study"; Hannes
H. Loeffler, Ahmed M. Mohammed, Yasuhiro Inada and Shigenobu
Funahashi, Chem. Phys. Lett., 379(2003),
452–457.
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14. |
"Influence of backbone conformations of human carbonic anhydrase II
on carbon dioxide hydration: Hydration pathways and binding of
bicarbonate"; Markus J. Loferer, Christofer S. Tautermann, Hannes
H. Loeffler and Klaus R. Liedl, J. Am. Chem. Soc.
125(2003), 8921–8927.
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13. |
"A QM–MM interface between CHARMM and TURBOMOLE:
Implementation and Application to systems in bulk phase and biologically
active systems"; Markus J. Loferer, Hannes H. Loeffler and
Klaus R. Liedl, J. Comput. Chem. 24(2003), 1240–1249.
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12. |
"Many-Body Effects on Structure and Dynamics of Aqueous Ionic
Solutions"; Hannes H. Loeffler, J. Comput. Chem.
24(2003), 1232–1239.
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11. |
"Structure and Dynamics of Metal Ions in Solution: QM/MM
Molecular Dynamics Simulations of Mn(II) and V(II)";
Christian F. Schwenk, Hannes H. Loeffler and Bernd M. Rode,
J. Am. Chem. Soc. 125(2003), 1618–1624.
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10. |
"MD and MC simulations of hydrated manganous ion including
three-body effects"; Jorge Iglesias Yagüe, Ahmed
M. Mohammed, Hannes H. Loeffler and Bernd M. Rode,
J. Mol. Struct. (Theochem) 620(2003), 15–20.
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| 2002 |
9. |
"Many-Body Effects in Combined Quantum Mechanical/Molecular
Mechanical Simulations of Hydrated Manganous Ion"; Hannes
H. Loeffler, Jorge Iglesias Yagüe, and Bernd M. Rode,
J. Phys. Chem. A 106(2002), 9529–9532.
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8. |
"QM/MM–MD simulation of hydrated vanadium(II) ion";
Hannes H. Loeffler, Jorge Iglesias Yagüe, and Bernd M. Rode,
Chem. Phys. Lett. 363(2002), 367–371.
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7. |
"Hydration Structure and Water Exchange Reaction of Nickel(II)
Ion: Classical and QM/MM Simulations"; Yasuhiro Inada, Ahmed
M. Mohammed, Hannes H. Loeffler and Bernd M. Rode,
J. Phys. Chem. A 106(2002), 6783–6791.
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6. |
"Librational, vibrational, and exchange motions of water
molecules in aqueous Ni(II) solution: Classical and QM/MM molecular
dynamics simulations"; Yasuhiro Inada, Hannes
H. Loeffler and Bernd M. Rode, Chem. Phys. Lett.
358(2002), 449–458.
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5. |
"The hydration structure of the lithium ion"; Hannes
H. Loeffler and Bernd M. Rode, J. Chem. Phys.
117(2002), 110–117.
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| 2001 |
4. |
"Molecular dynamics simulations of Ca2+ in water:
Comparison of a classical simulation including three-body
corrections and Born-Oppenheimer ab initio and density
functional theory quantum mechanical/molecular mechanics
simulations"; Christian F. Schwenk, Hannes H. Loeffler,
and Bernd M. Rode, J. Chem. Phys. 115(2001),
10808–10813.
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3. |
"Dynamics of the solvation process of Ca2+ in
water"; Christian F. Schwenk, Hannes H. Loeffler, and
Bernd M. Rode, Chem. Phys. Lett. 349(2001), 99–103.
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2. |
"Classical and Mixed Quantum Mechanical/Molecular Mechanical
Simulation of Hydrated Manganous Ion"; Jorge Iglesias Yagüe,
Ahmed M. Mohammed, Hannes Loeffler, and Bernd M. Rode, J.
Phys. Chem. A 105(2001), 7646–7650.
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1. |
"Calculation of Sequence Dependent Free Energies of Hydration
of Dipeptides Formed by Alanine and Glycine"; Hannes H.
Loeffler, Christoph A. Sotriffer, Rudolf H. Winger, Klaus R.
Liedl, and Bernd M. Rode, J. Comput. Chem. 22(2001),
846–860.
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Talks
| 2008 |
3. |
"Molecular Dynamics Simulations of the Periplasmic Glutamine Binding
Protein"; Hannes H. Loeffler and Akio Kitao, Annual CCPB
Conference, January 7, 2009, Bristol, UK.
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| 2006 |
2. |
Invited Talk: "QM/MM–MD Simulations of Metal Ions in
Aqueous Solution: The Case of Lithium(I) Ion"; Hannes
H. Loeffler, Internationl COE Symposium on "Computational
Nanoscience", February 17, 2006, Tohoku University, Sendai, Japan.
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| 2004 |
1. |
"Reaction Dynamics of the Lithium(I) Ion in Aqueous Solution";
Hannes H. Loeffler, Yasuhiro Inada, and Shigenobu Funahashi,
27th Symposium on Solution Chemistry of Japan, October
21–23, 2004, Hatoyama, Japan.
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Poster Presentations
| 2009 |
9. |
"Coarse-Grained and Atomistic Simulations of ErbB Receptors";
Hannes H. Loeffler, Johannes Kaestner and Martyn D. Winn, Annual
CCPB Conference, 2009, York, UK.
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| 2008 |
8. |
"Oligomerisation modes and conformations of EGFR ectodomains on the
cell membrane studied by molecular dynamics simulation";
Johannes Kaestner, Hannes H. Loeffler and Martyn D. Winn,
Keystone Symposium on Structural Biology and Activation Mechanisms of
Membrane Receptors, 2008, St. John's College Cambridge, UK.
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7. |
"Coarse-Grained Force Fields applied to Biomolecules: using the
MARTINI force field to extend simulations of EGFR";
Hannes H. Loeffler, Johannes Kaestner and Martyn D. Winn,
Gordon Research Conference in Computational Chemistry (2008),
Mount Holyoke College, US.
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| 2006 |
6. |
"Domain Motions and Dynamics of Periplasmic Glutamine Binding Protein";
Hannes H. Loeffler and Akio Kitao, Symposium on Progress and
Future Prospects in Molecular Dynamics Simulation — In Memory of Professor
Shuichi Nosé, June 6–8, 2006, Keio University, Yokohama, Japan.
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5. |
"Water exchange reactions of metal ions studied by QM/MM--MD
simulations";
Hannes H. Loeffler, Yasuhiro Inada, and Shigenobu Funahashi,
XIIth International Congress of Quantum Chemistry, May
21–26, 2006, Kyoto, Japan.
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4. |
"Domain Motion and Dynamics of Glutamine Binding Protein";
Hannes H. Loeffler and Akio Kitao, The 3rd Workshop
"Chemistry of Biological Processes Created By Water and
Biomolecules", January 6–7, 2006, National Institutes of
Natural Sciences, Okazaki, Japan.
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| 2005 |
3. |
"First Shell Water Exchange Mechanism for Lithium(I) Ion in Aqueous
Solution as Studied by a QM/MM–MD Umbrella Sampling Method";
Hannes H. Loeffler, Yasuhiro Inada, and Shigenobu Funahashi,
21st Century COE–RCMS Conference, Metals in Biology,
January 12–13, 2005, Nagoya, Japan.
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| 2004 |
2. |
"Rapid Ligand Exchange of Li+ in Aqueous Solution";
Hannes H. Loeffler, Yasuhiro Inada, and Shigenobu Funahashi,
21st Century COE–RCMS Conference, Frontier of Physical
Chemistry and Molecular Materials, January 14–15, 2004, Nagoya, Japan.
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| 2003 |
1. |
"Theoretical Study on the Water Exchange Dynamics of Lithium(I)
Ion"; Hannes H. Loeffler, Yasuhiro Inada, and Shigenobu
Funahashi, 26th Symposium on Solution Chemistry of Japan &
Ohtaki Symposium, October 17–19, 2003, Kusatsu, Japan.
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