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molecular biology

water molecules
May 6, 2024

Something in the Water Does Not Compute

Computational scientists at the Department of Energy’s Oak Ridge National Laboratory have published a study in the Journal of Chemical Theory and Computation that questions a long-accepted factor in simulating the molecular dynamics of water: the 2 femtosecond (one quadrillionth of a second) time step. The femtosecond is a timescale…
January 25, 2022

Supercomputing for Swift Protein Modeling

Uncovering the molecular structures of proteins can help scientists elucidate biological functions of proteins and search for drug candidates for diseases. To better understand proteins, scientists can use imaging techniques to probe their molecular structures. However, many imaging techniques fall short of capturing details at the atomic level. That’s why…
November 18, 2020

Two Finalists Nominated for Gordon Bell Special Prize for COVID-19 Work on Summit

Every year at the International Conference for High Performance Computing, Networking, Storage and Analysis (SC), one deserving team is awarded the Association for Computing Machinery (ACM) Gordon Bell Prize to recognize an outstanding achievement in high-performance computing (HPC). Winners are chosen based on the demonstrated innovativeness of their algorithm development…
June 24, 2020

Summit Helps Predict Molecular Breakups

Designing materials with certain properties is the first step to making computer chips that can store more information, superconductors that could help to solve the world’s energy problems, and drugs that work more efficiently in the human body. The transition metals in the periodic table of elements are crucial to…