A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.
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Coarse-graining all-atom MD trajectories enables efficient FRESEAN mode analysis to extract anharmonic low-frequency protein vibrations at minimal computational cost.
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Fast Sampling of Protein Conformational Dynamics
A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.
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High-Throughput Computation of Anharmonic Low-Frequency Protein Vibrations
Coarse-graining all-atom MD trajectories enables efficient FRESEAN mode analysis to extract anharmonic low-frequency protein vibrations at minimal computational cost.