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Biophysical Journal, ISSN 0006-3495, 02/2018, Volume 114, Issue 3, pp. 367a - 367a
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2013, Volume 135, Issue 8, pp. 3112 - 3120
The respiratory chain is located in the inner membrane of mitochondria and produces the major part of the ATP used by a cell. Cardiolipin (CL), a double... 
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 5/2018, Volume 47, Issue 1, pp. 347 - 3489
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2018, Volume 114, Issue 3, pp. 648a - 648a
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2018, Volume 114, Issue 3, pp. 379a - 379a
Journal Article
Biophysical Journal, ISSN 0006-3495, 10/2019, Volume 117, Issue 7, pp. 1215 - 1223
Gangliosides (GMs) form an important class of lipids found in the outer leaflet of the plasma membrane. Typically, they colocalize with cholesterol and... 
ORGANIZATION | MARTINI FORCE-FIELD | PROTEIN INTERACTIONS | DOMAIN FORMATION | BIOPHYSICS | GM1 GANGLIOSIDE | COMPUTATIONAL LIPIDOMICS | CROSS-LINKING | DYNAMICS | FUNCTIONAL RAFTS | MODEL
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2013, Volume 135, Issue 8, pp. 3112 - 3120
The respiratory chain is located in the inner membrane of mitochondria and produces the major part of the ATP used by a cell. Cardiolipin (CL), a double... 
RESPIRATORY-CHAIN | SUPERCOMPLEX I1III2IV1 | MOLECULAR-DYNAMICS | TRANSMEMBRANE HELICES | ADP/ATP CARRIER PROTEIN | BEEF-HEART MITOCHONDRIA | PROTEIN-COUPLED RECEPTORS | FORCE-FIELD | C-OXIDASE | SUPRAMOLECULAR ORGANIZATION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2015, Volume 11, Issue 1, pp. 260 - 275
Coarse-grained (CG) models allow simulation of larger systems for longer times by decreasing the number of degrees of freedom compared with all-atom models.... 
OCTANOL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ACID SIDE-CHAINS | MODEL | TRANSITIONS | BILAYERS | MOLECULAR-DYNAMICS SIMULATION | SOLVATION | HYDRATION | WATER
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 10/2019, Volume 15, Issue 10, pp. 5448 - 5460
The computational and conceptual simplifications realized by coarse-grain (CG) models make them a ubiquitous tool in the current computational modeling... 
MOLECULAR-DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COARSE-GRAINED MODEL | CHEMISTRY, PHYSICAL | FORCE-FIELD | POTENTIAL FUNCTIONS | PARAMETRIZATION | SIMULATIONS | TRANSITIONS | SOLVATION | Parameters | Bonding strength | Mathematical models | Software | Parameterization | Clustering | Dimerization | Free energy
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2018, Volume 114, Issue 3, pp. 449a - 449a
Journal Article
BBA - Biomembranes, ISSN 0005-2736, 11/2019, Volume 1861, Issue 11, p. 183035
Protein translocation across the bacterial cytoplasmic membrane is an essential process catalyzed by the Sec translocase, which in its minimal form consists of... 
Protein translocation | Molecular dynamics | SecYEG | Protein-lipid interactions | Anionic phospholipids | Nanodiscs
Journal Article
Nature Communications, 11/2016, Volume 7, p. 13420
Glutamate transporters catalyse the thermodynamically unfavourable transport of anionic amino acids across the cell membrane by coupling it to the downhill... 
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2018, Volume 114, Issue 3, pp. 72a - 72a
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, p. 1754
To perform computationally efficient concurrent multiscale simulations of biological macromolecules in solution, where the all-atom (AT) models are coupled to... 
Water chemistry | Fluid dynamics | Computer simulation | Macromolecules | Molecular dynamics | Clustering | Molecular chains | Proteins | Coupling (molecular) | Charge simulation | Algorithms | Physical simulation | Biomolecules | Point charge
Journal Article
Biophysical Journal, ISSN 0006-3495, 04/2019, Volume 116, Issue 8, pp. 1446 - 1455
Plant light-harvesting complex II (LHCII) is the key antenna complex for plant photosynthesis. We present coarse-grained molecular dynamics simulations of... 
MOLECULAR-DYNAMICS | BIOPHYSICS | MECHANISM | CYANOBACTERIA | COARSE-GRAINED MODEL | SITES | PLANTS | SWITCH | MARTINI | TRANSITIONS | INSIGHTS | Molecular dynamics | Chromophores | Photosynthesis | Analysis | Phytochemistry
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2017, Volume 112, Issue 3, pp. 467a - 467a
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 07/2018, Volume 122, Issue 29, pp. 7436 - 7449
Motivated by the deficiencies of the previous MARTINI models of poly­(ethylene oxide) (PEO), we present a new model featuring a high degree of transferability.... 
BLOCK-COPOLYMER ELECTROLYTES | COARSE-GRAINED MODEL | LIGHT-SCATTERING | CHEMISTRY, PHYSICAL | FORCE-FIELD | POLYMER ELECTROLYTE | CONFORMATION | TRANSITIONS | MOLECULAR-DYNAMICS SIMULATIONS | IONIC-CONDUCTIVITY | POLYETHYLENE
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 09/2018, Volume 9, Issue 18, pp. 5527 - 5533
The plasma membrane is a highly complex multicomponent system that is central to the functioning of cells. Cholesterol, a key lipid component of the plasma... 
VESICLES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | BILAYERS | CHAIN | ORGANIZATION | PHASE | ROLES | LIPID RAFTS | CURVATURE | DYNAMICS | SIMULATIONS | BASIC BIOLOGICAL SCIENCES | Letter
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2008, Volume 130, Issue 1, pp. 10 - 11
Recent neutron scattering experiments showed a striking manifestation of the aversion between polyunsaturated fatty acid (PUFA)-containing lipids and... 
ORGANIZATION | ORDER | DOCOSAHEXAENOIC ACID | COARSE-GRAINED MODEL | SIMULATIONS | BILAYERS | PHOSPHOLIPID-MEMBRANES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2010, Volume 31, Issue 6, pp. 1333 - 1343
We present an algorithm to reconstruct atomistic structures from their corresponding coarse-grained (CG) representations and its implementation into the freely... 
Molecular dynamics | Multiscale simulation | Coarse-grained | Back-mapping | back-mapping | PROTEIN | RESOLUTION | multiscale simulation | molecular dynamics | CHEMISTRY, MULTIDISCIPLINARY | HYDRATION | ATOM | POLYSTYRENE | MODELS | FORCE-FIELD | MOLECULAR-DYNAMICS SIMULATIONS | coarse-grained
Journal Article
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