- Argonne National Laboratory (Lemont, IL)
- …expect to work on enhancing the performance and scalability of large-scale molecular dynamics simulations (eg LAMMPS) using machine-learned potentials (eg MACE) ... and Teamwork Desired skills, knowledge and abilities: + Experience with large-scale molecular dynamics (MD) simulations using software, such as LAMMPS, and… more
- Michigan State University (East Lansing, MI)
- …the Vermaas lab leverages computational methods such as atomistic or coarse-grained molecular dynamics simulations with both classical and machine-learned force ... fields to study key questions around these topics. By using and developing these molecular simulation tools, the Vermaas lab seeks to create a molecular -level… more
- Battelle Memorial Institute (Columbus, OH)
- …+ Develop and apply molecular modeling and simulation techniques (eg, molecular dynamics , Monte Carlo, quantum mechanics/ molecular mechanics) to study ... nanoscience, and engineering to bridge the fields of life science and molecular electronics to work at the forefront of bioelectronics and microdevice innovation.… more
- New Jersey Institute of Technology (Newark, NJ)
- …per- and polyfluoroalkyl substances (PFAS). This role will primarily support Molecular Dynamics simulations and PFAS interface behavior experimental refinement ... optimization of sonochemical reactor. Essential Functions: -Develop and conduct ReaxFF-based Molecular Dynamics simulations using LAMMPS to study: PFAS… more
- Takeda Pharmaceuticals (Boston, MA)
- …candidate selection * Extensive knowledge of computational chemistry tools, including docking, molecular dynamics , FEP, QSAR modeling, and generative AI * Strong ... closely with global chemistry, structural biology, DMPK, and safety experts for molecular design and help to define a roadmap for computational tools that… more
- Lilly (Indianapolis, IN)
- …SAXS (Small Angle X-ray Scattering), Neutron scattering + Familiarity with coarse-grained molecular dynamics (MD) simulations is preferred; a strong interest and ... drug product. This role focuses on translating mechanistic insights at the molecular level into robust platform formulation strategies that enable the next… more
- Amgen (Thousand Oaks, CA)
- …+ A working understanding of Python programming. + A working understanding of molecular dynamics packages. **Preferred Qualifications:** + A doctorate PhD in ... or scikit-learn will be advantageous. + A working understanding of molecular dynamics , such as Molecular Operating Environment (MOE) and/or Schrodinger… more
- Mount Sinai Health System (New York, NY)
- …and protein-ligand complexes. + Contribute to structure-assisted drug design. + Perform molecular dynamics simulations and QM/MM calculations. + Publish research ... , you will contribute to the investigation of the structure and dynamics of disease-related proteins using single-particle cryo-EM, X-ray diffraction, and … more
- Argonne National Laboratory (Lemont, IL)
- …optics and wave propagation models with realistic sample simulations based on dislocation dynamics and molecular dynamics of relevant materials. Significant ... or x-ray microscopy methods. + Knowledge of crystallography. + Experience with molecular modeling of crystals, dislocation dynamics , and defect analysis, linking… more
- Mb Solutions, Inc. (Houston, TX)
- …outgassing, molecular transport, thin film deposition, optical property degradation, molecular gas dynamics , and/or multi-phase flows. + Experience with ... + Develop and update semi-empirical and theoretical models. + Analyze/model molecular contamination and transport of contaminants from materials outgassing lunar… more