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A Bayesian Committee Machine Potential for Oxygen-containing Organic Compounds
Understanding the pivotal role of oxygen-containing organic compounds in serving as an energy source for living organisms and contributing to protein formation is crucial in the field of biochemistry.
Learned Mappings for Targeted Free Energy Perturbation between Peptide Conformations
Targeted free energy perturbation uses an invertible mapping to promote configuration space overlap and the convergence of free energy estimates.
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