Conformational Pruning via the Permutation Invariant Root-Mean-Square Deviation of Atomic Positions

Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions

Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes

Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures.

Tensor Train Optimization for Conformational Sampling of Organic Molecules

A pseudo-cubic metal-organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation.

Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials

Tensor Train Optimization for Conformational Sampling of Organic Molecules

High Pressure Conformational Sampling

Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions