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Locating Transition States by Variational Reaction Path Optimization with an Energy-Derivative-Free Objective Function
Journal of Chemical Theory and Computation
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SWISH-X, an Expanded Approach to Detect Cryptic Pockets in Proteins and at Protein–Protein Interfaces
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Molecular hypergraph neural networks
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Tutorial on how to build non-Markovian dynamic models from molecular dynamics simulations for studying protein conformational changes
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Kinetic Ensemble of Tau Protein through the Markov State Model and Deep Learning Analysis
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Accurate Experimental Structure of 1‐Chloronaphthalene
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Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States
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