Investigation of the bioactivity and ADMET properties of compounds targeting the breast cancer receptor ERα by Jinhui Cao (22505423)

Data Sheet 4_Mitophagy-associated biomarkers and macrophage involvement in pulmonary arterial hypertension: identification and functional implications.zip by Xiaoyu Zhang (62901)

Data Sheet 3_Mitophagy-associated biomarkers and macrophage involvement in pulmonary arterial hypertension: identification and functional implications.zip by Xiaoyu Zhang (62901)

Data Sheet 2_Mitophagy-associated biomarkers and macrophage involvement in pulmonary arterial hypertension: identification and functional implications.zip by Xiaoyu Zhang (62901)

Streamfunction calculated by SA with different hyperparameters. by Takuro Matsuta (21608505)

SA solutions using a series of spins without iteration. by Takuro Matsuta (21608505)

QA solutions using a series of spins without iteration. by Takuro Matsuta (21608505)

QA and SA solutions by truncated spectral expansion when by Takuro Matsuta (21608505)

Internal cross-validation step of S component in 3Mont. by Miray Unlu Yazici (14792680)

Generated network illustrating the pro-groups and their associated features that are identified by 3Mont for differentiating among the BRCA molecular subtypes (HR by Miray Unlu Yazici (14792680)

Efficient Indexing of large-scale linked interval data improves long-read transcript discovery (The 19th Annual Lewis Landsberg Research Day) by Richard A. Schäfer (19165600)

Spike cluster splitting based on amplitude and interelectrode interval distribution. by Tjitse van der Molen (20391106)

Action potential detection with high temporal accuracy using a convolutional neural network (CNN). by Tjitse van der Molen (20391106)

Action potential detection with high temporal accuracy using a convolutional neural network (CNN). by Tjitse van der Molen (20391106)

Supplemental Tables S1 and S2 for Combining structural modeling and deep learning to calculate the E. coli protein interactome and functional networks by Diana Murray (16859046)

“…Biological insights derived from the subnetworks, including the annotation of proteins of unknown function, are discussed in detail. …”

Real time spike sorting with latencies in the range of synaptic transmission. by Tjitse van der Molen (20391106)

Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory by Mahsa Nazemi-Ashani (21876936)

“…The effectiveness of the algorithm is demonstrated through its application to the HFCO and uracil molecules. …”

DFT-Based Calculation of the Vibrational Sum Frequency Generation Spectrum of Noncentrosymmetric Domains Interspersed in an Amorphous Matrix by Juseok Choi (13516495)

“…The same principle can also be utilized for selective detection of crystalline domains of biopolymers interspersed inside amorphous bulk phases of natural materials, but quantitative interpretation of SFG spectral features of such systems has been challenging due to the difficulty of how the spectral features can vary as a function of various structural parameters. Here, we present a theoretical simulation-based approach utilizing polarizability and dipole derivative tensors obtained from density functional theory (DFT), circumventing the difficulty and limitation of assuming the local symmetry of specific vibrational modes. …”

DFT-Based Calculation of the Vibrational Sum Frequency Generation Spectrum of Noncentrosymmetric Domains Interspersed in an Amorphous Matrix by Juseok Choi (13516495)

“…The same principle can also be utilized for selective detection of crystalline domains of biopolymers interspersed inside amorphous bulk phases of natural materials, but quantitative interpretation of SFG spectral features of such systems has been challenging due to the difficulty of how the spectral features can vary as a function of various structural parameters. Here, we present a theoretical simulation-based approach utilizing polarizability and dipole derivative tensors obtained from density functional theory (DFT), circumventing the difficulty and limitation of assuming the local symmetry of specific vibrational modes. …”

DFT-Based Calculation of the Vibrational Sum Frequency Generation Spectrum of Noncentrosymmetric Domains Interspersed in an Amorphous Matrix by Juseok Choi (13516495)

“…The same principle can also be utilized for selective detection of crystalline domains of biopolymers interspersed inside amorphous bulk phases of natural materials, but quantitative interpretation of SFG spectral features of such systems has been challenging due to the difficulty of how the spectral features can vary as a function of various structural parameters. Here, we present a theoretical simulation-based approach utilizing polarizability and dipole derivative tensors obtained from density functional theory (DFT), circumventing the difficulty and limitation of assuming the local symmetry of specific vibrational modes. …”