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Oak Ridge National Laboratory19h
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 ...
Unprecedented dataset of molecular simulations to train AI models released
A collaborative effort between Meta, Lawrence Berkeley National Laboratory and Los Alamos National Laboratory leverages Los ...
Chromatography Online6d
Simplifying Molecular Simulations Simplified with a Workflow Management System
Molecular simulations, while useful in chromatographic biomolecule analysis, can be complex to set up and run. Researchers ...
Speed-snap science: Solving for molecular details in a flash
How do we know exactly what is happening at a molecular level during extremely fast processes, such as burning during ...
Electronic Design6d
Guiding Light: How to Optimize Silicon Photonics with Mixed-Signal Simulation
Silicon photonics is rewiring the future of data centers. But engineers need more advanced simulation tools to integrate ...
C&EN6d
Nanostructures of Nafion Film at Platinum/Carbon Surface in Catalyst Layer of PEMFC: Molecular Dynamics Simulation Approach
School of Chemical Engineering, Pusan National University, 2, Busandaehak-ro 63beon-gil, Geumjeong-gu, Busan 46241, Republic of Korea Department of Organic Material Science and Engineering, Pusan ...
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 ...