المؤلفون: Farzad Molani, Simon Webb, Art E. Cho

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Pharmacology, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, specified atomic charges, proposed pose using, overall pearson correlation, mining minima approach, mechanically recalculated ones, drug discovery campaigns, classical mining minima, 147 different ligands, mean unsigned error, incorporates quantum mechanical, square error, molecular mechanical, methods examined, limited set, implicit solvent, force fields, fep +, explicit water, combined accuracy, based methods, 75 kcal, 39 kcal

Relation: https://figshare.com/articles/journal_contribution/Combining_QM_MM_Calculations_with_Classical_Mining_Minima_to_Predict_Protein_Ligand_Binding_Free_Energy/22669787

الاتاحة: https://doi.org/10.1021/acs.jcim.2c01637.s001
https://figshare.com/articles/journal_contribution/Combining_QM_MM_Calculations_with_Classical_Mining_Minima_to_Predict_Protein_Ligand_Binding_Free_Energy/22669787

المؤلفون: Farzad Molani, Simon Webb, Art E. Cho

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Pharmacology, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, specified atomic charges, proposed pose using, overall pearson correlation, mining minima approach, mechanically recalculated ones, drug discovery campaigns, classical mining minima, 147 different ligands, mean unsigned error, incorporates quantum mechanical, square error, molecular mechanical, methods examined, limited set, implicit solvent, force fields, fep +, explicit water, combined accuracy, based methods, 75 kcal, 39 kcal

Relation: https://figshare.com/articles/dataset/Combining_QM_MM_Calculations_with_Classical_Mining_Minima_to_Predict_Protein_Ligand_Binding_Free_Energy/22669790

الاتاحة: https://doi.org/10.1021/acs.jcim.2c01637.s002
https://figshare.com/articles/dataset/Combining_QM_MM_Calculations_with_Classical_Mining_Minima_to_Predict_Protein_Ligand_Binding_Free_Energy/22669790