المؤلفون: Sergei F. Vyboishchikov

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Biotechnology, Plant Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, specially modified version, highly efficient way, equalization atomic charges, dense neural network, atomic surface areas, solv , dnn evaluates δ, g <, >°< sub, standard dft, solvent class, often challenging, nonaqueous solvents, nonaqueous solutions, neutral solutes, molecular volume, input features, high accuracy, electrostatics calculation, dnn yields, diatomic terms

Relation: https://figshare.com/articles/journal_contribution/Predicting_Solvation_Free_Energies_Using_Electronegativity-Equalization_Atomic_Charges_and_a_Dense_Neural_Network_A_Generalized-Born_Approach/24560366

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00858.s001
https://figshare.com/articles/journal_contribution/Predicting_Solvation_Free_Energies_Using_Electronegativity-Equalization_Atomic_Charges_and_a_Dense_Neural_Network_A_Generalized-Born_Approach/24560366

المؤلفون: Carola Hunte, G. Matthias Ullmann, Hildur Palsdottir, Astrid R. Klingen

المصدر: Biochimica et Biophysica Acta (BBA) - Bioenergetics. (3):204-221

مصطلحات موضوعية: Iron-Sulfur Proteins, Models, Molecular, Cytochrome, Protein Conformation, Ubiquinone, Static Electricity, Respiratory chain, Biophysics, Glutamic Acid, Protonation, Saccharomyces cerevisiae, Crystallography, X-Ray, Ligands, Biochemistry, Substrate Specificity, Fungal Proteins, Electron Transport Complex III, Structure-Activity Relationship, Cytochrome C1, Spectroscopy, Fourier Transform Infrared, Poisson–Boltzmann electrostatics calculation, Histidine, Titration behaviour, Rieske iron–sulphur cluster, Binding Sites, biology, Cytochrome b, Chemistry, Cytochrome bc1, Cytochrome c, Protonation probability, Cell Biology, Cytochromes b, Hydrogen-Ion Concentration, Protein Subunits, Crystallography, Models, Chemical, Coenzyme Q – cytochrome c reductase, Membrane protein, Cardiolipin, biology.protein, Protons, Monte Carlo Method, Oxidation-Reduction, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f5b99ebf7f208c7424b7860a7fd1a40