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PROJECTS
closeup of molecular simulation
Legacy

First-Principles Molecular Dynamics

This scalable first-principles MD algorithm with O(N) complexity and controllable accuracy is capable of simulating systems that were previously impossible with such accuracy.

Computational Math | Computational Science | Materials Science
PROJECTS
symmetrical geometric shape on a graph

High-Order Finite Volume Methods

High-resolution finite volume methods are being developed for solving problems in complex phase space geometries, motivated by kinetic models of fusion plasmas.

Computational Math | Computational Science | Discrete Mathematics | PDE Methods | Transport
PROJECTS
compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism
Legacy

Qbox

LLNL’s version of Qbox, a first-principles molecular dynamics code, will let researchers accurately calculate bigger systems on supercomputers.

Computational Science | Materials Science | Open-Source Software
PROJECTS

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NEWS
progression of the MuMMI model to predict how RAS and RAF proteins interact with each other

LLNL cancer research goes exascale

July 20, 2022

An LLNL team will be among the first researchers to perform work on the world’s first exascale supercomputer—Oak Ridge National Laboratory’s Frontier—when they use the system to model cancer-causing protein mutations.

AI/ML | Biology/Biomedicine | Computational Science | Data Science | HPC Architectures
NEWS
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Panel discussion spotlights COVID-19 R&D

July 19, 2022

The Data Science Institute's career panel series continued on June 28 with a discussion of LLNL’s COVID-19 research and development. Four data scientists talked about their work in drug screening, protein–drug compounds, antibody–antigen sequence analysis, and risk factor identification.

Bioinformatics | Biology/Biomedicine | Careers | Computational Science | Data Science
NEWS
image of cartoon people assembling puzzle pieces superimposed over a photo in which students and mentors stand as a group

UC Merced students work with LLNL mentors on potential new drugs to combat COVID-19

June 30, 2022

For the first time in the DSC series since the COVID-19 pandemic began in 2020, Lab mentors visited the college campus to provide in-person guidance for five teams of UC Merced students.

Biology/Biomedicine | Computational Science | Data Science | Students
NEWS

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