Results 1 to 10 of about 19,935,117 (378)
Large-scale chemical language representations capture molecular structure and properties [PDF]
Nature Machine Intelligence, 2021 Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design.
Jerret Ross +5 more
semanticscholar +1 more source
MolScribe: Robust Molecular Structure Recognition with Image-to-Graph Generation [PDF]
Journal of Chemical Information and Modeling, 2022 Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating this task.
Yujie Qian +5 more
semanticscholar +1 more source
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. [PDF]
Journal of Chemical Physics, 2020 CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems.
T. Kuhne +38 more
semanticscholar +1 more source
eLife, 2022 The rapid development of new imaging approaches is generating larger and more complex datasets, revealing the time evolution of individual cells and biomolecules. Single-molecule techniques, in particular, provide access to rare intermediates in complex,
Nadia M Huisjes +7 more
doaj +1 more source
Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations [PDF]
, 2020 To enable the processing of chemical gradients, chemotactic bacteria possess large arrays of transmembrane chemoreceptors, the histidine kinase CheA, and the adaptor protein CheW, organized as coupled core-signaling units (CSU). Despite decades of study,
Cassidy, Keith +8 more
core +1 more source
Fibronectin: Molecular Structure, Fibrillar Structure and Mechanochemical Signaling
Cells, 2021 The extracellular matrix (ECM) plays a key role as both structural scaffold and regulator of cell signal transduction in tissues. In times of ECM assembly and turnover, cells upregulate assembly of the ECM protein, fibronectin (FN).
Caleb J. Dalton, Christopher A. Lemmon
semanticscholar +1 more source
Nature Communications, 2022 TRIM E3 ligases are key regulators of numerous cellular functions, yet their mechanism of action remains poorly understood. Here, the authors show that paralogous TRIM2 and TRIM3 adopt different self-association and activity profiles but interact in ...
Diego Esposito +3 more
doaj +1 more source
Biotechnology & Biotechnological Equipment, 2021 In the recent years, the application of new antitumor drugs has focused on the replacement of conventional chemotherapeutics with compounds derived from natural products.
Jordana Todorova +4 more
doaj +1 more source
Nature Communications, 2020 As plastic marine debris continues to accumulate in the oceans, many important questions surround this global dilemma. In particular, how many descriptors would be necessary to model the degradation behavior of ocean plastics or understand if degradation
Kyungjun Min, J. Cuiffi, R. T. Mathers
semanticscholar +1 more source
Benchmarking tomographic acquisition schemes for high-resolution structural biology
Nature Communications, 2020 Here the authors systematically benchmark cryo-electron tomography acquisition schemes to optimize the attainable resolution for subtomogram averaging, and find that dose-symmetric acquisition with even angular sampling provides a better outcome than ...
Beata Turoňová +7 more
doaj +1 more source