Controlling next-generation energy conversion materials with simple pressure

Researchers at Kyushu University have designed a class of molecules whose ability to amplify light energy can be actively ...

Molecular dynamics simulations use atomistic force field to capture RNA folding with high accuracy

Ribonucleic acid (RNA) is one of life's most versatile molecules, with roles going far beyond being a messenger of genetic ...
IEEE

Tightly-Coupled FPGA Accelerator for Molecular Dynamics Simulation: Hardware-Software Co-Design and Fine-Grained Task Management

Abstract: Over the past decades, Molecular Dynamics (MD) has been extensively utilized for drug design, protein structure prediction, and system analysis in computational chemistry and biology.
C&EN

Topological Analysis Reveals Multiple Pathways in Molecular Dynamics

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Molecular Dynamics simulations are indispensable tools for comprehending the dynamic ...
C&EN

Chasing Crystal Embryos of Benzoic Acid with Classical Molecular Dynamics

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Measuring the minimum size a molecular aggregate must reach to form an ordered crystal ...