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Article
Open AccessAccurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields
We introduce a training protocol for develo** machine learning force fields (MLFFs), capable of accurately determining energy barriers in catalytic reaction pathways. The protocol is validated on the extensi...
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Article
A high-quality Ixodes scapularis genome advances tick science
Ixodes spp. and related ticks transmit prevalent infections, although knowledge of their biology and development of anti-tick measures have been hindered by the lack of a high-quality genome. In the present study...
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Article
Open AccessChemical shifts in molecular solids by machine learning
Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them...
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Article
Open AccessMap** and classifying molecules from a high-throughput structural database
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and p...
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Article
Genic markers for wild abortive (WA) cytoplasm based male sterility and its fertility restoration in rice
Commercial exploitation of heterosis is essential for enhancing productivity of rice. The use of cytoplasmic male sterility (CMS) and fertility restoration system greatly facilitates large scale production of ...
