Projects: Biological Sciences

ALCF projects cover many scientific disciplines, ranging from biology and physics to materials science and energy technologies. Filter ongoing and past projects by allocation program, scientific domain, and year.

Award ADSP
Domain Biological Sciences
Hours 25 Million Core-Hours

Large-Scale Computing and Visualization on the Connectomes of the Brain

PI Doga Gursoy, Argonne National Laboratory

Award ALCC
Domain Biological Sciences
Hours 20 Million Core-Hours

Multiscale Simulations of Hematological Disorders

PI George Karniadakis, Brown University

Award ALCC
Domain Biological Sciences

Protein-Protein Recognition and HPC Infrastructure

PI Benoit Roux, The University of Chicago

Award Aurora ESP
Domain Biological Sciences

Free Energy Landscapes of Membrane Transport Proteins

PI Benoit Roux, University of Chicago
Membrane bound structures

Award INCITE
Domain Biological Sciences
Hours 100 million Core-Hours

Biophysical Principles of Functional Synaptic Plasticity in the Neocortex

PI Eilif Muller, Blue Brain, EPFL

Award ALCC
Domain Biological Sciences
Hours 50 Million Core-Hours

Molecular Dynamics Studies of Biomass Degradation in Biofuel Production

PI Klaus Schulten, University of Illinois at Urbana-­Champaign

Award INCITE
Domain Biological Sciences
Hours 160 Million Core-Hours

Protein-Protein Binding Specificity

PI Benoit Roux, University of Chicago
This so-called computational microcalorimeter was employed to determine the standard binding constant of the proteins barstar and barnase

Award INCITE
Domain Biological Sciences
Hours 50 Million Core-Hours

Multiscale Simulations of Human Pathologies

PI George Karniadakis, Brown University

Award Theta ESP
Domain Biological Sciences

Free Energy Landscapes of Membrane Transport Proteins

PI Benoit Roux, Argonne National Laboratory/University of Chicago

Award Theta ESP
Domain Biological Sciences

Large-Scale Simulation of Brain Tissue: Blue Brain Project, EPFL

PI Fabien Delalondre, Ecole Federale Polytechnique de Lausanne
Digital reconstruction of pyramidal cells

Award INCITE
Domain Biological Sciences
Hours 45 Million Core-Hours

Multiscale Simulations of Human Pathologies

PI George Karniadakis, Brown University

Award INCITE
Domain Biological Sciences
Hours 120 Million Core-Hours

Studies of Large Conformational Changes in Biomolecular Machines

PI BenoȊt Roux, University of Chicago
Molecular details of the occlusion process in the ATP-driven calcium pump SERCA

Award ALCC
Domain Biological Sciences
Hours 200 Million Core-Hours

Applying Breakthroughs in Protein Structure Calculation to the Creation of Designer Enzymes

PI David Baker, University of Washington
An early design of an artificial peptide

Award ALCC
Domain Biological Sciences
Hours 22.8 Million Core-Hours

Protein Binding and Interaction Analysis of Human Pathogen Protein Targets

PI T. Andrew Binkowski, Argonne National Laboratory
NDM-1 enzyme’s structure revealed a large cavity (dark gray) capable of binding a variety of known antibiotics (shown in different colors)

Award INCITE
Domain Biological Sciences
Hours 55 Million Core-Hours

Studies of Large Conformational Changes in Biomolecular Machines

PI Benoît Roux, The University of Chicago
The Src-family of kinases are important enzymes for cellular signaling that can transfer a phosphoryl group from ATP to a target protein

Award INCITE
Domain Biological Sciences
Hours 45 Million Core-Hours

Multiscale Simulations of Human Pathologies

PI George Karniadakis, Brown University
brain aneurysm

Award INCITE
Domain Biological Sciences
Hours 20 Million Core-Hours

Computational Studies of Nucleosome Stability

PI George Schatz, Northwestern University
nucleosome 1KX5

Award INCITE
Domain Biological Sciences
Hours 55 Million Core-Hours

Studies of Large Conformational Changes in Biomolecular Machines

PI Benoit Roux, The University of Chicago
Typical configuration of a zwitterionic lipid bilayer membrane.

Award INCITE
Domain Biological Sciences
Hours 71 Million Core-Hours

Multiscale Blood Flow Simulations

PI George Karniadakis, Brown University
a continuum model

Award INCITE
Domain Biological Sciences
Hours 1.2 Million Core-Hours

Modeling the Molecular Basis of Parkinson's Disease

PI Igor Tsigelny, University of California—San Diego/SDSC
Alpha-synuclein pentamer constructed with 4ns molecular dynamics (MD) conformers after equilibration on the membrane with MD.