Lea Thøgersen

发表

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

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

Lea Thøgersen, Iwona Siuda, 2013, Journal of Molecular Modeling.

Stability, metastability, and unstability of three-electron-bonded radical anions. A model ab initio theoretical study.

P. Hiberty, Wei Wu, B. Braïda, 2002, Journal of the American Chemical Society.

Residue-specific information about the dynamics of antimicrobial peptides from (1)H-(15)N and (2)H solid-state NMR spectroscopy.

E. Tajkhorshid, N. Nielsen, B. Schiøtt, 2009, Journal of the American Chemical Society.

Ion Pathways in the Sarcoplasmic Reticulum Ca2+-ATPase*

P. Nissen, J. P. Morth, B. Schiøtt, 2013, The Journal of Biological Chemistry.

Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.

N. Nielsen, B. Schiøtt, Lea Thøgersen, 2014, The journal of physical chemistry. B.

Ion Pathways in the Sarcoplasmic Reticulum

P. Nissen, J. P. Morth, B. Schiøtt, 2013 .

The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices.

Trygve Helgaker, Stinne Høst, Branislav Jansík, 2008, The Journal of chemical physics.

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

B. Schiøtt, Lea Thøgersen, Mikkel Vestergaard, 2012, Journal of chemical theory and computation.

Regulation of the Ca2+-ATPase by cholesterol: A specific or non-specific effect?

P. Nissen, J. Møller, Lea Thøgersen, 2015, Molecular membrane biology.

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.

Paweł Sałek, Trygve Helgaker, Simen Reine, 2007, The Journal of chemical physics.

Linear-scaling implementation of molecular electronic self-consistent field theory.

Paweł Sałek, Pekka Manninen, Trygve Helgaker, 2007, The Journal of chemical physics.

The trust-region self-consistent field method in Kohn-Sham density-functional theory.

Paweł Sałek, Trygve Helgaker, Jeppe Olsen, 2005, The Journal of chemical physics.

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

Paweł Sałek, Trygve Helgaker, Jeppe Olsen, 2004, The Journal of chemical physics.

Peptide aggregation and pore formation in a lipid bilayer: a combined coarse-grained and all atom molecular dynamics study.

Birgit Schiøtt, Thomas Vosegaard, Emad Tajkhorshid, 2008, Biophysical journal.

Short Communication Investigation of some starting protocols for BDF (FIRM) in electrochemical digital simulation

Dieter Britz, Jörg Strutwolf, Lea Thøgersen, 2001 .

Tracing cytoplasmic Ca(2+) ion and water access points in the Ca(2+)-ATPase.

E. Tajkhorshid, B. Schiøtt, Lea Thøgersen, 2012, Biophysical journal.

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

Jeppe Olsen, Lea Thøgersen, J. Olsen, 2004 .

Flexible P-type ATPases interacting with the membrane.

P. Nissen, Lea Thøgersen, 2012, Current opinion in structural biology.

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

P. Nissen, B. Schiøtt, J. Møller, 2011, Nature communications.

Protonation states of important acidic residues in the central Ca²⁺ ion binding sites of the Ca²⁺-ATPase: a molecular modeling study.

B. Schiøtt, Lea Thøgersen, Maria Musgaard, 2011, Biochemistry.

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

B. Schiøtt, Lea Thøgersen, T. Vosegaard, 2015, The journal of physical chemistry. B.

Incorporation of antimicrobial peptides into membranes: a combined liquid-state NMR and molecular dynamics study of alamethicin in DMPC/DHPC bicelles.

E. Tajkhorshid, N. Nielsen, B. Schiøtt, 2009, The journal of physical chemistry. B.