Molecular dynamics simulations at constant pressure and/or temperature

• Decoding Cancer-Associated Mutations in DNA Polymerase η through Atomistic Simulations

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology DNA Repair Mechanisms Open access

  0

  citations
• Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution

  2024 Journal of Chemical Information and Modeling article Medicine Parkinson's Disease Mechanisms and Treatments Open access

  12

  citations
• Characterization of carbon dioxide on Ganymede and Europa supported by experiments: Effects of temperature, porosity, and mixing with water

  2024 Astronomy and Astrophysics article Physics and Astronomy Astro and Planetary Science Open access

  17

  citations
• SPEADI: Accelerated Analysis of IDP-Ion Interactions from MD-Trajectories

  2023 Biology article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  4

  citations
• Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution

  2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine Parkinson's Disease Mechanisms and Treatments Open access

  2

  citations
• Computational approaches to dissociative chemisorption on metals: towards chemical accuracy

  2021 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  96

  citations
• The interaction of nanoparticulate Fe3O4 during the diffusion-limited aggregation process: A molecular dynamics simulation

  2020 Powder Technology article Engineering Granular flow and fluidized beds

  25

  citations
• Aggregation of Lipid A Variants: A Hybrid Particle-Field Model

  2020 Biochimica et Biophysica Acta (BBA) - General Subjects article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  19

  citations
• Generation of well relaxed all atom models of stereoregular polymers: a validation of hybrid particle-field molecular dynamics for polypropylene melts of different tacticities

  2020 Soft Materials article Chemical Engineering Rheology and Fluid Dynamics Studies Open access

  12

  citations
• Pattern formation during deformation of metallic nanolaminates

  2020 Physical Review Materials article Materials Science Microstructure and mechanical properties Open access

  20

  citations

10 results