LR-SCI-PT with second-order Epstein-Nesbet corrections improves static polarizabilities toward FCI limits for small molecules but preserves the parent pole structure, limiting it to static properties.
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A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
Coarse-graining all-atom MD trajectories enables efficient FRESEAN mode analysis to extract anharmonic low-frequency protein vibrations at minimal computational cost.
citing papers explorer
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Perturbatively Corrected Linear Response Selected Configuration Interaction
LR-SCI-PT with second-order Epstein-Nesbet corrections improves static polarizabilities toward FCI limits for small molecules but preserves the parent pole structure, limiting it to static properties.
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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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Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
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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.