Results 1 to 10 of about 1,679,089 (219)
Decomposition of molecular properties
Physical Chemistry Chemical Physics, 2019 We review recent work on property decomposition techniques using quantum chemical methods and discuss some topical applications in terms of quantum mechanics-molecular mechanics calculations and the constructing of properties of large molecules and clusters.
Hans Ågren, Ignat Harczuk, Olav Vahtras
openaire +3 more sources
Molecular Properties of the Goodpasture Epitope [PDF]
Journal of Biological Chemistry, 2000 Goodpasture disease fulfils all criteria for a classical autoimmune disease, where autoantibodies targeted against the non-collagenous domain of the alpha3-chain of collagen IV initiates an inflammatory destruction of the basement membrane in kidney glomeruli and lung alveoli.
A, Gunnarsson +2 more
openaire +2 more sources
Assigning confidence to molecular property prediction [PDF]
Expert Opinion on Drug Discovery, 2021 Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful and cost-effective strategy to learn from existing datasets and perform predictions on unseen molecules. Accordingly,
AkshatKumar Nigam +8 more
openaire +3 more sources
Phytochrome Properties and the Molecular Environment [PDF]
Plant Physiology, 1973 In vitro data support a scheme of phytochrome phototransformation involving intermediates in a sequential pathway. The fraction of total phytochrome maintained as intermediate under conditions of pigment cycling as well as the rate of the dark reversion of the far red-absorbing (Pfr) to the red-absorbing form of phytochrome (Pr) has been shown to ...
R E, Kendrick, C J, Spruit
openaire +2 more sources
Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Osteosarcoma (OS) and Ewing sarcoma (EWS) are the most common primary bone cancers in children, but acute thrombosis is poorly characterized in this population. Our study evaluated the rates of venous thromboembolism (VTE) and associated risk factors in pediatric patients with bone sarcomas treated over a 10‐year period encompassing
Sarah Kappa +8 more
wiley +1 more source
Intrinsic dimensionality of molecular properties
The Journal of Chemical PhysicsChemical space, which encompasses all stable compounds, is unfathomably large, and its dimension scales linearly with the number of atoms considered. The success of machine learning methods suggests that many physical quantities exhibit substantial redundancy in that space, lowering their effective dimensionality.
Ali Banjafar, Guido Falk von Rudorff
openaire +3 more sources
Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Children with acute lymphoblastic leukemia (ALL) are at risk of severe outcomes from SARS‐CoV‐2 (SCV2). In the post‐pandemic context, where most children have been infected with SCV2, there are limited data on whether vaccination remains beneficial in children with ALL.
Janna R. Shapiro +11 more
wiley +1 more source
PotentialNet for Molecular Property Prediction [PDF]
ACS Central Science, 2018 13 pages, 5 figures, 8 ...
Evan N. Feinberg +9 more
openaire +4 more sources
Pediatric Blood &Cancer, EarlyView.ABSTRACT Background An internal tandem duplication in the gene encoding Fms‐like tyrosine kinase 3 (FLT3‐ITD) is associated with high relapse risk and poor prognosis in acute myeloid leukemia (AML) and plays a crucial role in treatment decisions. Measurable residual disease (MRD) analysis of FLT3‐ITD during and after treatment has shown prognostic ...
Sofie Johansson Alm +11 more
wiley +1 more source
Pediatric Blood &Cancer, EarlyView.ABSTRACT Claudin‐6 has emerged as a promising immunotherapeutic target, yet protein‐level data in atypical teratoid/rhabdoid tumors (AT/RTs) have been inconsistent. We analyzed 36 well‐characterized AT/RT samples and found membranous claudin‐6 protein expression in 58% of cases, with striking enrichment in the molecular subgroup AT/RT‐TYR (100%) and ...
Victoria E. Fincke +4 more
wiley +1 more source