المؤلفون: Sheenam Khuttan, Emilio Gallicchio

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Sociology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, validation provide evidence, unconverged estimates rather, models ’ accuracy, length simulation fluctuates, benchmark studies reflect, significant contributing factor, ligand move independently, accelerated conformational sampling, rbfe value produced, intrinsic statistical variance, true value, significant fraction, conformational reorganization, statistical variance, statistical noise, statistical fluctuations, two copies, torsional degrees, metadynamics sampling, ligand reorganization, errors observed, drastically reduce

Relation: https://figshare.com/articles/journal_contribution/What_to_Make_of_Zero_Resolving_the_Statistical_Noise_from_Conformational_Reorganization_in_Alchemical_Binding_Free_Energy_Estimates_with_Metadynamics_Sampling/25043636

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01250.s001
https://figshare.com/articles/journal_contribution/What_to_Make_of_Zero_Resolving_the_Statistical_Noise_from_Conformational_Reorganization_in_Alchemical_Binding_Free_Energy_Estimates_with_Metadynamics_Sampling/25043636