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  1. Light‑controlled channels that steer protons and water through cell‑like membranes

    Article • Journal of the American Chemical Society, September 2025, American Chemical Society (ACS)

    Dr Marc Baaden

  2. How a neurotransmitter gate talks to its pore: five signal routes in a pentameric ion channel

    Article • The Journal of Physical Chemistry, September 2025, American Chemical Society (ACS)

    Dr Marc Baaden

  3. Pocket maps for RNA and proteins: quick, informative “interaction fields” to spot where ligands bind

    Article • Journal of Chemical Theory and Computation, September 2025, American Chemical Society (ACS)

    Dr Marc Baaden

  4. How cell membrane charges fine‑tune electron flow in NOX enzymes

    Article • Journal of Chemical Information and Modeling, August 2025, American Chemical Society (ACS)

    Dr Marc Baaden

  5. Virtual reality for drug design: see, touch, and improve how medicines fit their targets

    Article • Current Opinion in Structural Biology, June 2025, Elsevier

    Dr Marc Baaden

  6. Hands‑on, real‑time molecular mechanics with an elastic network “BioSpring” engine

    Article • Protein Science, April 2025, Wiley

    Dr Marc Baaden

  7. Statistical Molecular Interaction Fields: A Fast and Informative Tool for Characterizing RNA and Protein Binding Pockets

    Article • April 2025, Cold Spring Harbor Laboratory Press

    Dr Marc Baaden

  8. NOX transmembrane electron transfer is governed by a subtly balanced, self-adjusting charge distribution

    Article • March 2025, Cold Spring Harbor Laboratory Press

    Dr Marc Baaden

  9. Escape from PharmaZ: A Game to Boost Pharmacophore Learning Through Immersive Augmented Reality

    Article • December 2024, Springer Science + Business Media

    Dr Marc Baaden

  10. Water-Pore Flow Permeation through Multivalent H-Bonding Pyridine-2,6-dicarboxamide-histamine/Histidine Water Channels

    Article • Journal of the American Chemical Society, December 2024, American Chemical Society (ACS)

    Dr Marc Baaden

  11. GazeMolVR: See Where Others Look—Collaborative Protein Exploration in Virtual Reality

    Article • December 2024, ACM (Association for Computing Machinery)

    Dr Marc Baaden

  12. MolPlay: Plug-and-Play Interactive Molecular Simulations for Everyone

    Article • The Journal of Physical Chemistry, September 2024, American Chemical Society (ACS)

    Dr Marc Baaden

  13. MDverse, shedding light on the dark matter of molecular dynamics simulations

    Article • eLife, August 2024, eLife

    Dr Marc Baaden

  14. MDverse, shedding light on the dark matter of molecular dynamics simulations

    Article • eLife, August 2024, eLife

    Dr Marc Baaden

  15. MDverse: Shedding Light on the Dark Matter of Molecular Dynamics Simulations

    Article • July 2024, eLife

    Dr Marc Baaden

  16. How Scientists Turn Massive Molecular Simulations into Clear, Useful Pictures

    Article • Frontiers in Bioinformatics, April 2024, Frontiers

    Dr Marc Baaden

  17. A Perspective on the Prospective Use of AI in Protein Structure Prediction

    Article • Journal of Chemical Information and Modeling, December 2023, American Chemical Society (ACS)

    Dr Marc Baaden

  18. Proton- versus Cation-Selective Transport of Saccharide Rim-Appended Pillar[5]arene Artificial Water Channels

    Article • Journal of the American Chemical Society, September 2023, American Chemical Society (ACS)

    Dr Marc Baaden

  19. Lys716 in the transmembrane domain of yeast mitofusin Fzo1 modulates anchoring and fusion

    Article • September 2023, Cold Spring Harbor Laboratory Press

    Dr Marc Baaden

  20. MDverse: Shedding Light on the Dark Matter of Molecular Dynamics Simulations

    Article • September 2023, eLife

    Dr Marc Baaden

  21. A Perspective on the Prospective Use of AI in Protein Structure Prediction

    Article • August 2023, Center for Open Science

    Dr Marc Baaden

  22. Self-Assembling Peptide-Appended Metallomacrocycle Pores for Selective Water Translocation

    Article • ACS Applied Materials & Interfaces, August 2023, American Chemical Society (ACS)

    Dr Marc Baaden

  23. MDverse: Shedding Light on the Dark Matter of Molecular Dynamics Simulations

    Article • May 2023, Cold Spring Harbor Laboratory Press

    Dr Marc Baaden

  24. UNILIPID, a Methodology for Energetically Accurate Prediction of Protein Insertion into Implicit Membranes of Arbitrary Shape

    Article • Membranes, March 2023, MDPI AG

    Dr Marc Baaden

  25. State of the Art of Molecular Visualization in Immersive Virtual Environments

    Article • Computer Graphics Forum, February 2023, Wiley

    Dr Marc Baaden

  26. Molecular Insights into Substrate Binding of the Outer Membrane Enzyme OmpT

    Article • Catalysts, January 2023, MDPI AG

    Dr Marc Baaden

  27. Fast and Interactive Positioning of Proteins within Membranes

    Article • Algorithms, November 2022, MDPI AG

    Dr Marc Baaden

  28. Artificial Water Channels Form Precursors to Sponge-Like Aggregates in Water–Ethanol Mixtures

    Article • The Journal of Physical Chemistry A, September 2022, American Chemical Society (ACS)

    Dr Marc Baaden

  29. Deep inside molecules — digital twins at the nanoscale

    Article • Virtual Reality & Intelligent Hardware, August 2022, Elsevier

    Dr Marc Baaden

  30. Design X Bioinformatics: a community-driven initiative to connect bioinformatics and design

    Article • Journal of Integrative Bioinformatics, June 2022, De Gruyter

    Dr Marc Baaden

  31. Design – a new way to look at old molecules

    Article • Journal of Integrative Bioinformatics, June 2022, De Gruyter

    Dr Marc Baaden

  32. A large disordered region confers a wide spanning volume to vertebrate Suppressor of Fused as shown in a trans-species solution study

    Article • Journal of Structural Biology, June 2022, Elsevier

    Dr Marc Baaden

  33. Building Biological Relevance Into Integrative Modelling of Macromolecular Assemblies

    Article • Frontiers in Molecular Biosciences, April 2022, Frontiers

    Dr Marc Baaden

  34. Between Two Walls: Modeling the Adsorption Behavior of β-Glucosidase A on Bare and SAM-Functionalized Gold Surfaces

    Article • Langmuir, January 2022, American Chemical Society (ACS)

    Dr Marc Baaden

  35. Wielding the power of interactive molecular simulations

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, December 2021, Wiley

    Dr Marc Baaden

  36. Lessons learned from urgent computing in Europe: Tackling the COVID-19 pandemic

    Article • Proceedings of the National Academy of Sciences, November 2021, Proceedings of the National Academy of Sciences

    Dr Marc Baaden

  37. The never-ending quest to understand the shapes and motions of molecules

    Article • The Biochemist, September 2021, Portland Press Ltd.

    Dr Marc Baaden

  38. Between two walls: Modeling the adsorption behavior of β-glucosidase A on bare and SAM-functionalised gold surfaces

    Article • July 2021, Cold Spring Harbor Laboratory Press

    Dr Marc Baaden

  39. Ideas on broadly sharing scientific visualization experiences

    Article • Acta Crystallographica Section D Structural Biology, May 2021, International Union of Crystallography

    Dr Marc Baaden

  40. How Artificial Water Channels Let Water Flow Through Membranes: Insights from Molecular Simulations

    Article • The Journal of Chemical Physics, May 2021, American Institute of Physics

    Dr Marc Baaden, Mihail Barboiu

  41. Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations

    Article • Frontiers in Chemistry, May 2021, Frontiers

    Dr Marc Baaden

  42. Hydroxy Channels–Adaptive Pathways for Selective Water Cluster Permeation

    Article • Journal of the American Chemical Society, February 2021, American Chemical Society (ACS)

    Dr Marc Baaden

  43. Stability and Structure of Adaptive Self-organized Supramolecular Artificial Water Channels in Lipid Bilayers

    Article • January 2021, Springer Science + Business Media

    Dr Marc Baaden

  44. Biomimetic Approach for Highly Selective Artificial Water Channels Based on Tubular Pillar[5]arene Dimers

    Article • Angewandte Chemie, October 2020, Wiley

    Dr Marc Baaden

  45. Biomimetic Approach for Highly Selective Artificial Water Channels Based on Tubular Pillar[5]arene Dimers

    Article • Angewandte Chemie, October 2020, Wiley

    Dr Marc Baaden

  46. Implicit Modeling of the Impact of Adsorption on Solid Surfaces for Protein Mechanics and Activity with a Coarse-Grained Representation

    Article • The Journal of Physical Chemistry, September 2020, American Chemical Society (ACS)

    Dr Marc Baaden

  47. FAIR sharing of molecular visualization experiences: from pictures in the cloud to collaborative virtual reality exploration in immersive 3D environments

    Article • August 2020, Cold Spring Harbor Laboratory Press

    Dr Marc Baaden

  48. Visualizing protein structures — tools and trends

    Article • Biochemical Society Transactions, March 2020, Portland Press Ltd.

    Dr Marc Baaden

  49. Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Marc Baaden

  50. Using Computer Simulations and Virtual Reality to Understand, Design and Optimize Artificial Water Channels

    Article • January 2020, Springer Science + Business Media

    Dr Marc Baaden

  51. Glutathionylation primes soluble glyceraldehyde-3-phosphate dehydrogenase for late collapse into insoluble aggregates

    Article • Proceedings of the National Academy of Sciences, November 2019, Proceedings of the National Academy of Sciences

    Dr Marc Baaden

  52. Visualizing biomolecular electrostatics in virtual reality with UnityMol‐APBS

    Article • Protein Science, November 2019, Wiley

    Dr Marc Baaden

  53. Modelling lipid systems in fluid with Lattice Boltzmann Molecular Dynamics simulations and hydrodynamics

    Article • Scientific Reports, November 2019, Springer Science + Business Media

    Dr Marc Baaden

  54. Molecular Graphics: Bridging Structural Biologists and Computer Scientists

    Article • Structure, November 2019, Elsevier

    Dr Marc Baaden

  55. Physics-based oligomeric models of the yeast mitofusin Fzo1 at the molecular scale in the context of membrane docking

    Article • Mitochondrion, November 2019, Elsevier

    Dr Marc Baaden

  56. Structural dataset from microsecond-long simulations of yeast mitofusin Fzo1 in the context of membrane docking

    Article • Data in Brief, October 2019, Elsevier

    Dr Marc Baaden

  57. A Molecular Perspective on Mitochondrial Membrane Fusion: From the Key Players to Oligomerization and Tethering of Mitofusin

    Article • The Journal of Membrane Biology, September 2019, Springer Science + Business Media

    Dr Marc Baaden

  58. Computer Simulations Provide Guidance for Molecular Medicine Through Insights on Dynamics and Mechanisms at the Atomic Scale

    Article • June 2019, Springer Science + Business Media

    Dr Marc Baaden

  59. Visualizing Biological Membrane Organization and Dynamics

    Article • Journal of Molecular Biology, May 2019, Elsevier

    Dr Marc Baaden

  60. Molecular modelling as the spark for active learning approaches for interdisciplinary biology teaching

    Article • Interface Focus, April 2019, Royal Society Publishing

    Dr Marc Baaden

  61. Highlights from the Faraday Discussion on Artificial Water Channels, Glasgow, UK

    Article • Chemical Communications, January 2019, Royal Society of Chemistry

    Professor Philip Gale, Dr Marc Baaden

  62. Analyzing protein topology based on Laguerre tessellation of a pore-traversing water network

    Article • Scientific Reports, September 2018, Springer Science + Business Media

    Dr Marc Baaden

  63. The major β-catenin/E-cadherin junctional binding site is a primary molecular mechano-transductor of differentiation in vivo

    Article • eLife, July 2018, eLife

    Mrs Maria Elena Fernandez Sanchez, Dr Marc Baaden

  64. Semantics for an Integrative and Immersive Pipeline Combining Visualization and Analysis of Molecular Data

    Article • Journal of Integrative Bioinformatics, June 2018, De Gruyter

    Mikael trellet, Dr Marc Baaden

  65. From Virtual Reality to Immersive Analytics in Bioinformatics

    Article • Journal of Integrative Bioinformatics, June 2018, De Gruyter

    Björn Sommer, Dr Marc Baaden

  66. MinOmics: Dive Into Big Biological Data with Interactive 3D and Virtual Reality

    Article • Journal of Integrative Bioinformatics, June 2018, De Gruyter

    Dr Marc Baaden

  67. Controlling Redox Enzyme Orientation at Planar Electrodes

    Article • Catalysts, May 2018, MDPI AG

    Dr Marc Baaden

  68. Dystrophin's central domain forms a complex filament that becomes disorganized by in-frame deletions

    Article • Journal of Biological Chemistry, May 2018, Elsevier

    Dr Marc Baaden

  69. Ten simple rules to create a serious game, illustrated with examples from structural biology

    Article • PLoS Computational Biology, March 2018, PLOS

    Dr Marc Baaden

  70. Oriented chiral water wires in artificial transmembrane channels

    Article • Science Advances, March 2018, American Association for the Advancement of Science

    Dr Marc Baaden

  71. Multi-scale simulations of biological systems using the OPEP coarse-grained model

    Article • Biochemical and Biophysical Research Communications, March 2018, Elsevier

    Dr Marc Baaden

  72. Holding the Nucleosome Together: A Quantitative Description of the DNA–Histone Interface in Solution

    Article • Journal of Chemical Theory and Computation, January 2018, American Chemical Society (ACS)

    Dr Marc Baaden

  73. Biomimetic water channels: general discussion

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Professor Philip Gale, Dr Marc Baaden

  74. Applications to water transport systems: general discussion

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr Marc Baaden

  75. Structure and function of natural proteins for water transport: general discussion

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr Marc Baaden

  76. The modelling and enhancement of water hydrodynamics: general discussion

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr Marc Baaden

  77. Water permeation across artificial I-quartet membrane channels: from structure to disorder

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr Marc Baaden

  78. A membrane-inserted structural model of the yeast mitofusin Fzo1

    Article • Scientific Reports, August 2017, Springer Science + Business Media

    Dr Marc Baaden

  79. What Can Human-Guided Simulations Bring to RNA Folding?

    Article • Biophysical Journal, July 2017, Elsevier

    Dr Marc Baaden

  80. Residues of Alpha Helix H3 Determine Distinctive Features of Transforming Growth Factor β3

    Article • The Journal of Physical Chemistry, May 2017, American Chemical Society (ACS)

    Dr Marc Baaden

  81. String method solution of the gating pathways for a pentameric ligand-gated ion channel

    Article • Proceedings of the National Academy of Sciences, May 2017, Proceedings of the National Academy of Sciences

    Dr Marc Baaden

  82. Visualization of Biomolecular Structures: State of the Art Revisited

    Article • Computer Graphics Forum, November 2016, Wiley

    Dr Marc Baaden

  83. Visual Analysis of Biomolecular Cavities: State of the Art

    Article • Computer Graphics Forum, June 2016, Wiley

    Dr Marc Baaden

  84. Salt-Excluding Artificial Water Channels Exhibiting Enhanced Dipolar Water and Proton Translocation

    Article • Journal of the American Chemical Society, April 2016, American Chemical Society (ACS)

    Dr Marc Baaden

  85. Sites of Anesthetic Inhibitory Action on a Cationic Ligand-Gated Ion Channel

    Article • Structure, April 2016, Elsevier

    Dr Marc Baaden

  86. Interactive visual analytics of molecular data in immersive environments via a semantic definition of the content and the context

    Article • March 2016, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Marc Baaden

  87. Taming molecular flexibility to tackle rare diseases

    Article • Biochimie, June 2015, Elsevier

    Dr Marc Baaden

  88. 44 Predicting and exploring complex nucleic acids architectures through a coarse-grained model

    Article • Journal of Biomolecular Structure and Dynamics, May 2015, Taylor & Francis

    Dr Marc Baaden

  89. Content and task based navigation for structural biology in 3D environments

    Article • March 2015, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Marc Baaden

  90. UnityMol: interactive and ludic visual manipulation of coarse-grained RNA and other biomolecules

    Article • March 2015, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Marc Baaden

  91. Nothing to Sneeze At: A Dynamic and Integrative Computational Model of an Influenza A Virion

    Article • Structure, March 2015, Elsevier

    Philip Fowler, Dr Marc Baaden

  92. Allosteric and hyperekplexic mutant phenotypes investigated on an α 1 glycine receptor transmembrane structure

    Article • Proceedings of the National Academy of Sciences, February 2015, Proceedings of the National Academy of Sciences

    Dr Marc Baaden

  93. Epock: rapid analysis of protein pocket dynamics

    Article • Bioinformatics, December 2014, Oxford University Press (OUP)

    Dr Marc Baaden

  94. Three-dimensional representations of complex carbohydrates and polysaccharides--SweetUnityMol: A video game-based computer graphic software

    Article • Glycobiology, December 2014, Oxford University Press (OUP)

    Dr Marc Baaden

  95. Multiscale Simulations Give Insight into the Hydrogen In and Out Pathways of [NiFe]-Hydrogenases from Aquifex aeolicus and Desulfovibrio fructosovorans

    Article • The Journal of Physical Chemistry, November 2014, American Chemical Society (ACS)

    Dr Marc Baaden

  96. How Virtual Reality, Gaming Tech, and Supercomputers Are Changing Molecular Science

    Article • Faraday Discussions, October 2014, Royal Society of Chemistry

    Dr Marc Baaden

  97. A Cooperative Mechanism of Clotrimazoles in P450 Revealed by the Dissociation Picture of Clotrimazole from P450

    Article • Journal of Chemical Information and Modeling, March 2014, American Chemical Society (ACS)

    Dr Marc Baaden

  98. The OPEP protein model: from single molecules, amyloid formation, crowding and hydrodynamics to DNA/RNA systems

    Article • Chemical Society Reviews, January 2014, Royal Society of Chemistry

    Dr Marc Baaden

  99. The weak, fluctuating, dipole moment of membrane-bound hydrogenase from Aquifex aeolicus accounts for its adaptability to charged electrodes

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Marc Baaden

  100. Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly

    Article • Faraday Discussions, January 2014, Royal Society of Chemistry

    Dr Marc Baaden

  101. ExaViz: a flexible framework to analyse, steer and interact with molecular dynamics simulations

    Article • Faraday Discussions, January 2014, Royal Society of Chemistry

    Dr Marc Baaden

  102. Content-guided Navigation in Multimeric Molecular Complexes

    Article • January 2014, Scitepress

    Dr Marc Baaden

  103. Foundations of Biomolecular Simulations: A Critical Introduction to Homology Modeling, Molecular Dynamics Simulations, and Free Energy Calculations of Membrane Proteins

    Article • January 2014, Springer Science + Business Media

    Dr Marc Baaden

  104. Coarse-grain modelling of protein–protein interactions

    Article • Current Opinion in Structural Biology, December 2013, Elsevier

    Dr Marc Baaden

  105. Formation of Raft-Like Assemblies within Clusters of Influenza Hemagglutinin Observed by MD Simulations

    Article • PLoS Computational Biology, April 2013, PLOS

    Dr Marc Baaden

  106. Game On, Science - How Video Game Technology May Help Biologists Tackle Visualization Challenges

    Article • PLOS One, March 2013, PLOS

    Dr Marc Baaden

  107. Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels

    Article • The EMBO Journal, February 2013, Springer Science + Business Media

    Dr Marc Baaden

  108. Interactive Molecular Dynamics: Scaling up to Large Systems

    Article • Procedia Computer Science, January 2013, Elsevier

    Dr Marc Baaden

  109. Modeling complex biological systems: From solution chemistry to membranes and channels

    Article • Pure and Applied Chemistry, November 2012, De Gruyter

    Dr Marc Baaden

  110. Understanding small biomolecule‐biomaterial interactions: A review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces

    Article • Journal of Biomedical Materials Research Part A, September 2012, Wiley

    Dr Marc Baaden

  111. Mixing Atomistic and Coarse Grain Solvation Models for MD Simulations: Let WT4 Handle the Bulk

    Article • Journal of Chemical Theory and Computation, June 2012, American Chemical Society (ACS)

    Dr Marc Baaden

  112. A locally closed conformation of a bacterial pentameric proton-gated ion channel

    Article • Nature Structural & Molecular Biology, May 2012, Springer Science + Business Media

    Dr Marc Baaden

  113. Advances in Human-Protein Interaction - Interactive and Immersive Molecular Simulations

    Article • March 2012, IntechOpen

    Dr Marc Baaden

  114. Enzyme Closure and Nucleotide Binding Structurally Lock Guanylate Kinase

    Article • Biophysical Journal, September 2011, Elsevier

    Dr Marc Baaden

  115. GPU‐accelerated atom and dynamic bond visualization using hyperballs: A unified algorithm for balls, sticks, and hyperboloids

    Article • Journal of Computational Chemistry, July 2011, Wiley

    Dr Marc Baaden

  116. Electrostatically-driven fast association and perdeuteration allow detection of transferred cross-relaxation for G protein-coupled receptor ligands with equilibrium dissociation constants in the high-to-low nanomolar range

    Article • Journal of Biomolecular NMR, June 2011, Springer Science + Business Media

    Dr Marc Baaden

  117. GPU-powered tools boost molecular visualization

    Article • Briefings in Bioinformatics, February 2011, Oxford University Press (OUP)

    Dr Marc Baaden

  118. X-ray structures of general anaesthetics bound to a pentameric ligand-gated ion channel

    Article • Nature, January 2011, Springer Science + Business Media

    Dr Marc Baaden

  119. How Cations Can Assist DNase I in DNA Binding and Hydrolysis

    Article • PLoS Computational Biology, November 2010, PLOS

    Dr Marc Baaden

  120. Functional Modes and Residue Flexibility Control the Anisotropic Response of Guanylate Kinase to Mechanical Stress

    Article • Biophysical Journal, November 2010, Elsevier

    Dr Marc Baaden

  121. The Molecular Recognition Mechanism for Superoxide Dismutase Presequence Binding to the Mitochondrial Protein Import Receptor Tom20 from Oryza sativa Involves an LRTLA Motif

    Article • The Journal of Physical Chemistry, October 2010, American Chemical Society (ACS)

    Dr Marc Baaden

  122. Molecular Dynamics Studies of Outer Membrane Proteins: a Story of Barrels

    Article • July 2010, Royal Society of Chemistry

    Dr Marc Baaden

  123. Modeling the early stage of DNA sequence recognition within RecA nucleoprotein filaments

    Article • Nucleic Acids Research, May 2010, Oxford University Press (OUP)

    Professor Martin Zacharias, Dr Marc Baaden

  124. One-microsecond molecular dynamics simulation of channel gating in a nicotinic receptor homologue

    Article • Proceedings of the National Academy of Sciences, March 2010, Proceedings of the National Academy of Sciences

    Dr Marc Baaden

  125. Photocontrol of Protein Activity in Cultured Cells and Zebrafish with One‐ and Two‐Photon Illumination

    Article • ChemBioChem, March 2010, Wiley

    Dr Marc Baaden

  126. Atomic structure and dynamics of pentameric ligand-gated ion channels: new insight from bacterial homologues

    Article • The Journal of Physiology, February 2010, Wiley

    Dr Marc Baaden

  127. General discussion

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Dr Marc Baaden

  128. General discussion

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Dr Marc Baaden

  129. Coarse‐Grain Simulations of the R‐SNARE Fusion Protein in its Membrane Environment Detect Long‐Lived Conformational Sub‐States

    Article • ChemPhysChem, June 2009, Wiley

    Dr Marc Baaden

  130. Complex molecular assemblies at hand via interactive simulations

    Article • Journal of Computational Chemistry, April 2009, Wiley

    Dr Marc Baaden

  131. X-ray structure of a pentameric ligand-gated ion channel in an apparently open conformation

    Article • Nature, November 2008, Springer Science + Business Media

    Dr Marc Baaden

  132. A VR framework for interacting with molecular simulations

    Article • October 2008, ACM (Association for Computing Machinery)

    Dr Marc Baaden

  133. Interactions between Neuronal Fusion Proteins Explored by Molecular Dynamics

    Article • Biophysical Journal, May 2008, Elsevier

    Dr Marc Baaden

  134. Microseconds Dynamics Simulations of the Outer-Membrane Protease T

    Article • Biophysical Journal, January 2008, Elsevier

    Dr Marc Baaden

  135. Outer membrane proteins: comparing X-ray and NMR structures by MD simulations in lipid bilayers

    Article • European Biophysics Journal, June 2007, Springer Science + Business Media

    Dr Marc Baaden

  136. Three hydrolases and a transferase: Comparative analysis of active-site dynamics via the BioSimGrid database

    Article • Journal of Molecular Graphics and Modelling, March 2007, Elsevier

    Dr Marc Baaden

  137. Membrane protein structure quality in molecular dynamics simulation

    Article • Journal of Molecular Graphics and Modelling, October 2005, Elsevier

    Dr Marc Baaden

  138. OmpT: Molecular Dynamics Simulations of an Outer Membrane Enzyme

    Article • Biophysical Journal, November 2004, Elsevier

    Dr Marc Baaden

  139. Conformational sampling and dynamics of membrane proteins from 10‐nanosecond computer simulations

    Article • Proteins Structure Function and Bioinformatics, August 2004, Wiley

    Dr Marc Baaden

  140. A Molecular Dynamics Investigation of Mono and Dimeric States of the Outer Membrane Enzyme OMPLA

    Article • Journal of Molecular Biology, August 2003, Elsevier

    Dr Marc Baaden

  141. Extending the Structure of an ABC Transporter to Atomic Resolution:  Modeling and Simulation Studies of MsbA

    Article • Biochemistry, March 2003, American Chemical Society (ACS)

    Dr Marc Baaden

  142. Theoretical Studies on Lanthanide Cation Extraction by Picolinamides: Ligand–Cation Interactions and Interfacial Behavior

    Article • Solvent Extraction and Ion Exchange, January 2003, Taylor & Francis

    Dr Marc Baaden

  143. Molecular Dynamics Study of the Uranyl Extraction by Tri-n-butylphosphate (TBP):  Demixing of Water/“Oil”/TBP Solutions with a Comparison of Supercritical CO2 and Chloroform

    Article • The Journal of Physical Chemistry, January 2002, American Chemical Society (ACS)

    Dr Marc Baaden

  144. TBP at the Water−Oil Interface:  The Effect of TBP Concentration and Water Acidity Investigated by Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry, October 2001, American Chemical Society (ACS)

    Dr Marc Baaden

  145. The chloroform / TBP / aqueous nitric acid interfacial system: a molecular dynamics investigation

    Article • Journal of Molecular Liquids, February 2001, Elsevier

    Dr Marc Baaden

  146. Lanthanide cation binding to a phosphoryl-calix[4]arene: the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Dr Marc Baaden

  147. M3+ Lanthanide Cation Solvation by Acetonitrile:  The Role of Cation Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics and Quantum Mechanical Simulations

    Article • The Journal of Physical Chemistry A, July 2000, American Chemical Society (ACS)

    Dr Marc Baaden

  148. Interfacial Features of Assisted Liquid-Liquid Extraction of Uranyl and Cesium Salts: A Molecular Dynamics Investigation

    Article • July 2000, American Chemical Society (ACS)

    Dr Marc Baaden

  149. Calix[4]arenes as Selective Extracting Agents. An NMR Dynamic and Conformational Investigation of the Lanthanide(III) and Thorium(IV) Complexes

    Article • Inorganic Chemistry, April 2000, American Chemical Society (ACS)

    Dr Marc Baaden

  150. Dependence of NMR isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C-X bond in seven simple vinylic derivatives H 2 C=CH-X

    Article • Molecular Physics, March 2000, Taylor & Francis

    Dr Marc Baaden