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Secondary data "Toward eliminating the decades-old "too zonal and too equatorward" storm-track bias in climate models"
(2023)Seconday data used in the related publication.Data Collection -
QM Dataset for MBIS Partial Charges
(2023)This data set contains 341'811 molecules with elements from the organic set (C, H, N, O, P, S, Cl, Br, I, F) and a molecular weight of up to 500 g/mol with a large diversity in Morgan Fingerprints r=2 (MF2). For each molecule three conformations are available. MBIS charges were calculated using Psi4 with a TPSSh functional and a def2-TZVP basis set in a implicit solvent (chloroform) with the PCM model. The charges are saved for each ...Dataset -
Optimization and Characterization of Novel ALCAM-Targeting Antibody Fragments for Transepithelial Delivery
(2023)Activated leukocyte cell adhesion molecule (ALCAM) is a cell adhesion molecule that supports T cell activation, leukocyte migration, and (lymph)angiogenesis and has been shown to contribute to the pathology of various immune-mediated disorders, including asthma and corneal graft rejection. In contrast to monoclonal antibodies (mAbs) targeting ALCAM’s T cell expressed binding partner CD6, no ALCAM-targeting mAbs have thus far entered ...Data Collection -
Data Collection for "Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations"
(2023)Data collection associated with the publication "Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations". Contains: - Topologies and starting structures for the peptides in TIP5P water - Complete training data for the ML model - Example trajectories for the analysisData Collection -
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Distinguishing the combined vegetation and soil component of δ13C variation in speleothem records from subsequent degassing and prior calcite precipitation effects
(2023)The carbon isotopic signature inherited from soil/epikarst processes may be modified by degassing and prior calcite precipitation (PCP) before its imprint on speleothem calcite. Despite laboratory demonstration of PCP effects on carbon isotopes and increasingly sophisticated models of the governing processes, to date, there has been limited effort to deconvolve the dual PCP and soil/epikarst components in measured speleothem isotopic time ...Dataset -
QM Dataset for Small Molecules in Vacuum
(2023)Dataset used to train the multipole model and the intramolecular potential in the ANA2B publication. The dataset consists results for 451'973 unique molecules in vacuum with multiple conformers (1'514'462 structures in total).Dataset -