- Merck & Co. (Boston, MA)
- …for the position of Director, Data Science, within our Pharmacokinetics, Dynamics , Metabolism, and Bioanalytics (PDMB) department. This role is responsible for ... across multiple R&D functions, including but not limited to molecular design, bioanalysis, ADME, PK/PD, translational, and (digital) clinical trials.Expert-level… more
- Argonne National Laboratory (Lemont, IL)
- …achieve optical control over ultrafast spin conversion and charge transfer dynamics . This position focuses on advancing fundamental understanding of light-matter ... relevance to energy conversion. The research involves exploring the excited-state dynamics and mechanisms of photoinduced charge transfer and spin state conversion… more
- Harvard University (Cambridge, MA)
- …supporting X-ray crystallography and cryo-electron tomography (CryoET). * Familiarity with molecular dynamics simulations and macromolecular docking tools is ... - Research Associate in SBGrid, Department of Biological Chemistry and Molecular Pharmacology School Harvard Medical School Department/Area Position Description We… more
- UTMB Health (Galveston, TX)
- …and genome organization and gene regulation using polymer/statistical-mechanics modeling, molecular dynamics , and machine learning integrated with genomic ... Assistant Professor, Biochemistry and Molecular Biology **Galveston, Texas, United States** Faculty UTMB Health Requisition # 2504487 **JOB DESCRIPTION:** UTMB BMB… more
- University of Texas Rio Grande Valley (Brownsville, TX)
- … structures and predicting conformations or interactions using quantum chemistry and molecular dynamics as well as employing specialized software and methods ... will contribute to the Master's programs in the SIBCS (Chemistry, Biochemistry & Molecular Biology, Biology) and to a forthcoming Ph.D. program in Integrative Life… more
- Pacific Northwest National Laboratory (Richland, WA)
- …of techniques including novel analysis. + Proficiency and in-depth understanding in molecular dynamics simulations applied to the condensed phase, especially ... Sciences, and Energy and Environment. In addition, we have an Environmental Molecular Sciences Laboratory, a Department of Energy, Office of Science user facility… more
- New York University (New York, NY)
- …to perform interdisciplinary work on studying RNA structure, RNA-protein interactions, and dynamics , with a molecular glue focus. Successful applicants will be ... binding assays iii) Experience with studying and screening of PROTACs and/or molecular glue degraders iv) Experience with cellular biology The candidate will also… more
- Astellas Pharma (Cambridge, MA)
- …and biologics. **Essential Job Responsibilities:** + Computational Drug Design: Apply molecular modeling, docking, molecular dynamics , homology modeling, ... Molecular Modeling & Simulation: Proficient in structure-based drug design (SBDD), including molecular docking, molecular dynamics (MD), and free energy… more
- Battelle Energy Alliance dba Idaho National Laboratory (Idaho Falls, ID)
- …learning, and state-of-the-art computational tools (density functional theory, molecular dynamics , photon calculation, catalysis microkinetic analysis, ... Code such as VASP, CP2K * Ability to conduct Large Scale Molecular Dynamics (MD) Simulations with LAMMPS * Demonstrated oral and published written communication… more
- Meta (Redmond, WA)
- …strengths, and limitations in modeling catalytic systems 9. Hands-on experience running molecular dynamics (MD) or Monte Carlo (MC) simulations to study ... approaches of first-principle simulations to understand the optical properties of molecular systems and inorganics. 4. Conduct independent research and explore the… 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
- dsm-firmenich (San Diego, CA)
- …+ Strong skills in computational structural biology, virtual docking and molecular dynamics simulations, including hands-on experience with modern protein ... team is at the forefront of leveraging protein and molecular AI in taste receptor biology to uncover new...on the latest advancements in computational biology, protein and molecular AI and modeling approaches. + Apply modern software… more
- Boehringer Ingelheim (Ridgefield, CT)
- …computing (HPC) environments, linux shell scripting * Experience with all-atom molecular dynamics simulations and QM calculations * Integrating machine ... Ingelheim is currently seeking a talented and innovative Co-Op to join our Molecular Structure team in our Material and Analytical Sciencies department located at… 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
- Sandia National Laboratories (Albuquerque, NM)
- …granular materials, glasses) + Demonstrated proficiency in particle-based simulations (eg molecular dynamics , discrete element method, bonded particle models, ... simulations and Linux operating systems and computing environments + Experience using molecular dynamics or other particle-based codes, eg LAMMPS + Experience… more
- Argonne National Laboratory (Lemont, IL)
- …train neural-network or other machine-learned interatomic potentials to enable large-scale molecular dynamics (MD) simulations with near-DFT fidelity. + Perform ... DFT packages (eg, VASP) and phonon tools (eg, Phonopy). + Classical/ab initio Molecular Dynamics (MD) simulations of thermal transport; familiarity with NEMD… more
- Gilead Sciences, Inc. (Foster City, CA)
- …Responsibilities will include, but are not limited to the following:** + Apply molecular dynamics and other computational tools to study protein structure, ... Biophysics, Structure Biology, or related fields. + Experience with molecular dynamics software for protein analysis + Hands-on experience with biologics… more
- Amentum (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 contamination sources (such as… more
- Sandia National Laboratories (Albuquerque, NM)
- …methods to scientific and engineering applications including shock physics, molecular dynamics , magnetohydrodynamics, computational fluid dynamics , ... modeling techniques (eg, linear and integer programming, statistical modeling, system dynamics modeling) Posting Duration: This posting will be open for application… more
- Mount Sinai Health System (New York, NY)
- …experience preferred. **Responsibilities** + Leading structure-based drug design using molecular docking, long-timescale molecular dynamics , free-energy ... perturbation (FEP), QM/MM, and AI-guided generative models for immunomodulatory compounds. + Developing and applying deep-learning / diffusion models (AlphaFold-3, RFdiffusion, geometric DL) for de novo generation and multi-parameter optimization of novel… more
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