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, the primary unit of chromatin, using classical all-atom molecular dynamics simulations. The nucleosome is composed of a double-stranded DNA fragment wrapped around a protein core consisting of eight histones
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with surface science. Experience with molecular dynamics simulations and at least basic knowledge of machine-learning approaches for atomistic modeling are highly desirable. Skills in Python and
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optimization code used, particularly for automated transition state searches. • Perform molecular dynamics simulations to estimate thermodynamic/macroscopic properties. IPREM brings together over 300 staff
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cost of MD simulations by several orders of magnitude. Notable examples of our work in this area include Boltzmann Generators [1 ,2 ], Surrogate-model Assisted Molecular Dynamics [3 ], and Implicit
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the performance and scalability of large-scale molecular dynamics simulations (e.g. LAMMPS) using machine-learned potentials (e.g. MACE) through algorithmic improvements, code parallelization, performance analysis
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eliminate early signs of cancer. To try to understand the origin of this increased efficiency in mAb–CD16 binding, we have undertaken molecular dynamics calculations. The mission of the recruited researcher
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performing atomistic simulations with Density Functional Theory and Molecular Dynamics. Data analysis and coarse graining in order to provide parametrisations for upper scale models (Kinetic Monte Carlo and
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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
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study their structures and dynamics using multi-scale simulations, which include all-atom molecular dynamics (MD) simulations, coarse-grained MD simulations, quantum mechanics/molecular mechanics (QM/MM
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Polymers using a combination of quantum and force field-based simulations that will be further integrated into a force field-based Molecular Dynamics (MD) approaches to assess the permeability and