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1

Modeling the Self-Assembly and Stability of DHPC Micelles Using Atomic Resolution and Coarse Grained MD Simulations

Kraft, Johan F., Vestergaard, Mikkel, Schiøtt, Birgit, Thøgersen, Lea

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 3.50 MB

english, 2012

2

Conformational flexibility of the leucine binding protein examined by protein domain coarse-grained molecular dynamics

Siuda, Iwona, Thøgersen, Lea

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 937 KB

english, 2013

3

Lipid Dynamics Studied by Calculation of 31 P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

Hansen, Sara K., Vestergaard, Mikkel, Thøgersen, Lea, Schiøtt, Birgit, Nielsen, Niels Chr., Vosegaard, Thomas

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 3.85 MB

english, 2014

4

A coupled cluster and full configuration interaction study of CN and CN−

Lea Thøgersen, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 194 KB

english, 2004

5

Flexible P-type ATPases interacting with the membrane

Lea Thøgersen, Poul Nissen

Journal:

Current Opinion in Structural Biology

Year:

2012

Language:

english

File:

PDF, 1.29 MB

english, 2012

6

Mutual adaptation of a membrane protein and its lipid bilayer during conformational changes

Sonntag, Yonathan, Musgaard, Maria, Olesen, Claus, Schiøtt, Birgit, Møller, Jesper Vuust, Nissen, Poul, Thøgersen, Lea

Journal:

Nature Communications

Year:

2011

Language:

english

File:

PDF, 1.52 MB

english, 2011

7

Peptide Aggregation and Pore Formation in a Lipid Bilayer: A Combined Coarse-Grained and All Atom Molecular Dynamics Study

Thøgersen, Lea, Schiøtt, Birgit, Vosegaard, Thomas, Nielsen, Niels Chr., Tajkhorshid, Emad

Journal:

Biophysical Journal

Year:

2008

Language:

english

File:

PDF, 1.14 MB

english, 2008

8

Ca2+-Atpase: Lipid-Protein Interaction As Observed in Crystals and MD Simulations

Sonntag, Yonathan, Musgaard, Maria, Olesen, Claus, Møller, Jesper Vuust, Schiøtt, Birgit, Nissen, Poul, Thøgersen, Lea

Journal:

Biophysical Journal

Year:

2010

Language:

english

File:

PDF, 85 KB

english, 2010

9

Dynamics of Multi-Domain Proteins; Going from an All-Atom Representation to a Protein-Domain Representation

Siuda, Iwona, Thogersen, Lea

Journal:

Biophysical Journal

Year:

2011

Language:

english

File:

PDF, 63 KB

english, 2011

10

Tracing Cytoplasmic Ca2+ Ion and Water Access Points in the Ca2+-ATPase

Musgaard, Maria, Thøgersen, Lea, Schiøtt, Birgit, Tajkhorshid, Emad

Journal:

Biophysical Journal

Year:

2012

Language:

english

File:

PDF, 1.93 MB

english, 2012

11

Incorporation of Antimicrobial Peptides into Membranes: A Combined Liquid-State NMR and Molecular Dynamics Study of Alamethicin in DMPC/DHPC Bicelles

Dittmer, Jens, Thøgersen, Lea, Underhaug, Jarl, Bertelsen, Kresten, Vosegaard, Thomas, Pedersen, Jan M., Schiøtt, Birgit, Tajkhorshid, Emad, Skrydstrup, Troels, Nielsen, Niels Chr.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 4.70 MB

english, 2009

12

Stability, Metastability, and Unstability of Three-Electron-Bonded Radical Anions. A Model ab Initio Theoretical Study

Braïda, Benoît, Thogersen, Lea, Wu, Wei, Hiberty, Philippe C.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 199 KB

english, 2002

13

An Elastic Network Coarse Grained MD Model Tested on Protein with Hinge Movement upon Ligand Binding

Siuda, Iwona, Thøgersen, Lea

Journal:

Biophysical Journal

Year:

2012

Language:

english

File:

PDF, 55 KB

english, 2012

14

A Coarse Grained Molecular Dynamics Study of the Formation and Structure of Bicelles

Kraft, Johan F., Bertelsen, Kresten, Nielsen, Niels Christian, Thøgersen, Lea, Schiøtt, Birgit

Journal:

Biophysical Journal

Year:

2010

Language:

english

File:

PDF, 35 KB

english, 2010

15

Modeling the Membrane Role in Ca2+-ATPase Catalytic Cycle

Musgaard, Maria, Møller, Jesper V., Nissen, Poul, Thøgersen, Lea, Schiøtt, Birgit

Journal:

Biophysical Journal

Year:

2010

Language:

english

File:

PDF, 62 KB

english, 2010

16

Identifying Calcium ion Access Points and Transport Pathways in SERCA

Musgaard, Maria, Thøgersen, Lea, Schiøtt, Birgit, Tajkhorshid, Emad

Journal:

Biophysical Journal

Year:

2011

Language:

english

File:

PDF, 58 KB

english, 2011

17

Equilibrium Geometry of the Ethynyl (CCH) Radical †

Szalay, Péter G., Thøgersen, Lea S., Olsen, Jeppe, Kállay, Mihály, Gauss, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 46 KB

english, 2004

18

The trust-region self-consistent field method: Towards a black-box optimization in Hartree–Fock and Kohn–Sham theories

Thøgersen, Lea, Olsen, Jeppe, Yeager, Danny, Jørgensen, Poul, Sałek, Paweł, Helgaker, Trygve

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 407 KB

english, 2004

19

Protonation States of Important Acidic Residues in the Central Ca 2+ Ion Binding Sites of the Ca 2+ -ATPase: A Molecular Modeling Study

Musgaard, Maria, Thøgersen, Lea, Schiøtt, Birgit

Journal:

Year:

2011

Language:

english

File:

PDF, 6.07 MB

english, 2011

20

Residue-Specific Information about the Dynamics of Antimicrobial Peptides from 1 H− 15 N and 2 H Solid-State NMR Spectroscopy

Bertelsen, Kresten, Paaske, Berit, Thøgersen, Lea, Tajkhorshid, Emad, Schiøtt, Birgit, Skrydstrup, Troels, Nielsen, Niels Chr., Vosegaard, Thomas

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 3.40 MB

english, 2009

21

Bicelles and Other Membrane Mimics: Comparison of Structure, Properties, and Dynamics from MD Simulations

Vestergaard, Mikkel, Kraft, Johan F., Vosegaard, Thomas, Thøgersen, Lea, Schiøtt, Birgit

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 3.74 MB

english, 2015

22

The life and work of Folke Ölander (1935–2013)

Lea, Stephen, Fred van Raaij, W., Thøgersen, John

Journal:

Journal of Economic Psychology

Year:

2014

Language:

english

File:

PDF, 241 KB

english, 2014

23

Resolution Enhancement in Solid-State NMR of Oriented Membrane Proteins by Anisotropic Differential Linebroadening

Vosegaard, Thomas, Bertelsen, Kresten, Pedersen, Jan M., Thøgersen, Lea, Schiøtt, Birgit, Tajkhorshid, Emad, Skrydstrup, Troels, Nielsen, Niels Chr.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 360 KB

english, 2008

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