Sample interview questions: Can you describe any experience you have with quantum chemistry or molecular dynamics simulations?
Sample answer:
- Quantum Chemistry Simulations:
- Utilized Gaussian, Q-Chem, and Turbomole software packages to perform quantum chemical calculations.
- Investigated electronic structure, molecular properties, and reaction mechanisms of various chemical systems.
- Employed density functional theory (DFT), Hartree-Fock (HF), and Møller-Plesset perturbation theory (MP2) methods to obtain accurate results.
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Analyzed molecular orbitals, bond lengths, angles, vibrational frequencies, and other properties to gain insights into chemical bonding and reactivity.
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Molecular Dynamics Simulations:
- Performed molecular dynamics simulations using LAMMPS, GROMACS, and NAMD software packages.
- Studied the dynamics of biomolecules, polymers, and materials at the atomic level.
- Investigated phenomena such as protein folding, conformational changes, diffusion, and phase transitions.
- Analyzed trajectories to obtain information about structural fluctuations, atomic interactions, and energy landscapes.
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Utilized various force fields, including CHARMM, AMBER, and OPLS, to model interatomic i… Read full answer