المؤلفون: Xingfan Zhang (6276953), Lei Zhu (16642), Qing Hou (8995262), Jingcheng Guan (7123832), You Lu (154239), Thomas W. Keal (1298871), John Buckeridge (1298874), C. Richard A. Catlow (7163117), Alexey A. Sokol (1298880)

مصطلحات موضوعية: Biophysics, Cell Biology, Genetics, Molecular Biology, Developmental Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, predicted formation energies, oxygen vacancies accompanied, findings provide opportunities, certain charged states, hybrid quantum mechanical, relevant charged defects, density functional theory, 2 , pure mm level, charged defects, molecular mechanical, mm level, widely used, wide range, theory reach, structure calculations, solids using, scale modeling, polarizable shell, physical properties

Relation: https://figshare.com/articles/journal_contribution/Toward_a_Consistent_Prediction_of_Defect_Chemistry_in_CeO_sub_2_sub_/21766569

الاتاحة: https://doi.org/10.1021/acs.chemmater.2c03019.s001

المؤلفون: Rui P. P. Neves (1446268), Maria J. Ramos (472085), Pedro A. Fernandes (472084)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Evolutionary Biology, Infectious Diseases, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, unit probe charge, point energy calculations, increased turnover using, evolutionary sequence analysis, electrostatic interactions stabilize, engineering dszc mutants, transition state geometries, charged residues lowers, identify enzyme mutants, transition state, enzyme dszc, alanine mutants, identify sites, identify positions, mm level, hybrid qm, electron density, case study, also assess

Relation: https://figshare.com/articles/journal_contribution/Engineering_DszC_Mutants_from_Transition_State_Macrodipole_Considerations_and_Evolutionary_Sequence_Analysis/21753249

الاتاحة: https://doi.org/10.1021/acs.jcim.2c01337.s001

المؤلفون: Sergio Martí (1303944), Kemel Arafet (1592290), Alessio Lodola (180741), Adrian J. Mulholland (600107), Katarzyna Świderek (1473364), Vicent Moliner (1303953)

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ion pair c145, free energy profiles, free energy landscape, feature distinct cysteine, effective antiviral treatments, design efficient irreversible, cysteine hydrolase essential, carbonyl oxygen via, carbonyl carbon concomitant, c145 sulfur atom, 2 main protease, mm umbrella sampling, pro , h41 dyad precedes, cov ‑ 2, activated carbonyl, sulfur attacks, mm simulations, mm methods, mm level, targeting warheads, structures along, strongly dependent, simulation study

Relation: https://figshare.com/articles/journal_contribution/Impact_of_Warhead_Modulations_on_the_Covalent_Inhibition_of_SARS-CoV_2_M_sup_pro_sup_Explored_by_QM_MM_Simulations/17693751

الاتاحة: https://doi.org/10.1021/acscatal.1c04661.s001

المؤلفون: Rui P. P. Neves (1446268), Maria J. Ramos (472085), Pedro A. Fernandes (472084)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Evolutionary Biology, Infectious Diseases, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, unit probe charge, point energy calculations, increased turnover using, evolutionary sequence analysis, electrostatic interactions stabilize, engineering dszc mutants, transition state geometries, charged residues lowers, identify enzyme mutants, transition state, enzyme dszc, alanine mutants, identify sites, identify positions, mm level, hybrid qm, electron density, case study, also assess

Relation: https://figshare.com/articles/dataset/Engineering_DszC_Mutants_from_Transition_State_Macrodipole_Considerations_and_Evolutionary_Sequence_Analysis/21753252

الاتاحة: https://doi.org/10.1021/acs.jcim.2c01337.s002

المؤلفون: Rui P. P. Neves (1446268), Maria J. Ramos (472085), Pedro A. Fernandes (472084)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Evolutionary Biology, Infectious Diseases, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, unit probe charge, point energy calculations, increased turnover using, evolutionary sequence analysis, electrostatic interactions stabilize, engineering dszc mutants, transition state geometries, charged residues lowers, identify enzyme mutants, transition state, enzyme dszc, alanine mutants, identify sites, identify positions, mm level, hybrid qm, electron density, case study, also assess

Relation: https://figshare.com/articles/dataset/Engineering_DszC_Mutants_from_Transition_State_Macrodipole_Considerations_and_Evolutionary_Sequence_Analysis/21753255

الاتاحة: https://doi.org/10.1021/acs.jcim.2c01337.s003