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Oak Ridge National Laboratory20h
Supercomputer simulations show how to speed up chemical reaction rates
At the air-water interface, a negatively charged amino acid carries out a nucleophile attack on a gas molecule to convert it ...
AZoAI on MSN1d
Open Molecules 2025 Powers a New Era of AI-Driven Chemistry
Open Molecules 2025 is a landmark dataset of over 100 million quantum-level molecular simulations, developed by Meta and U.S.
Infrared spectroscopy captures detailed structure and action of organocatalyst in real time
In a collaborative effort, researchers at the University of Amsterdam and the HFML-FELIX institute in Nijmegen have been able ...
C&EN2d
Molecular Dynamics Simulations Establish the Molecular Basis for the Broad Allostery Hotspot Distributions in the Tetracycline Repressor
Using extensive molecular dynamics simulations (up to 50 μs) and free energy computations, we establish the molecular and energetic basis for the strong anticooperativity between the ligand and DNA ...
C&EN4d
The Structure, Thermodynamics, and Solubility of Organic Crystals from Simulation with a Polarizable Force Field
United States § ∥ § The Institute of Molecular Biophysics and ∥ Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, United States Article Views are the ...