Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, ...

The MIT model predicts molecular binding affinity at newfound speed and accuracy, offering a powerful tool for commercial drug discovery.

Tarlatamab versus chemotherapy (CTx) as second-line (2L) treatment for small cell lung cancer (SCLC): Primary analysis of Ph3 DeLLphi-304.. If you have the appropriate software installed, you can ...

The success of a molecular dynamics simulation depends on the accuracy of the force field used to define the atomic interactions. It is challenging to train both classical and modern machine-learning ...

Increasing species richness toward the equator has been hypothesized to result from elevated temperatures, which increase molecular rates and consequently facilitate rapid speciation. We tested this ...

By focusing on the HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), HOMO-1, and LUMO+1 orbitals, ESIN can identify key molecular features that influence PLQY ...

ABSTRACT: In this research work, atomic and molecular orbitals based analysis has been made to see electronic structure of platinum halides (platinum dichloride, platinum dibromide, platinum diiodide ...

However, the influence of the molecular orbitals on the stability of these molecules has not been researched.

BESSY II: Molecular orbitals determine stability Date: February 7, 2024 Source: Helmholtz-Zentrum Berlin für Materialien und Energie Summary: Carboxylic acid dianions (fumarate, maleate and ...

Molecular geometry of the trans- and cis-isomers fumarate and maleate (above, left to right) together with their hydrogenated molecule, succinate−dianions (below) .