Science Highlights

A bi-annual summary of projects conducted and supported by PSC computational resources, educational programs, and staff expertise

Off to a Good Start

Off to a Good Start Anton 2 Simulations Kick off Drug Safety Prediction Pipeline Many possibly useful drugs are abandoned because they increase the QT interval of the heartbeat. This is because QT prolongation can cause life-threatening side effects. But not all...

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Every Calculation Stabs

Every Calculation Stabs Combination of Bridges and Anton 2 Allows Team to Span Time Scales in Simulating Dagger-Like Microbe-Killing Molecule Medical science is in a race to develop new and better antimicrobial agents to address infection and other human diseases. One...

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Experimental Introduction

  Introducing Experimental Data into Molecular Simulations on Bridges Improves Predictions of Metallic Glass Structure Metallic glass has great strength and flexibility and can be engineered for specific uses. These properties make it useful for medical devices,...

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Settling In

Settling In Bridges Refines Protein Simulations, Approaching Lab Accuracy To understand how the tiny machinery of life works in health and disease, scientists need accurate pictures of how proteins fold and move. But laboratory methods for imaging proteins are slow,...

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Science Highlights Fall 2019

  Science Highlights Fall 2019 This issue of PSC Science Highlights features “Deep learning” Artificial Intelligence that promises fewer false alarms and early prediction of breast cancer development; atomistic models which explain and predict the...

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Fall 2019 Briefs

PSC News in Brief   AIDR 2019 Conference Brings AI Researchers to Pittsburgh In May, 150 researchers, librarians, scientists, computer scientists and industry professionals from 10 countries and dozens of organizations convened at Carnegie Mellon University for...

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Building Better Batteries

Building Better Batteries CMU Scientists Use Bridges to Simulate Improved Battery Components The move toward cleaner, cheaper energy would be much easier if we had more powerful, safer battery technologies. Carnegie Mellon University (CMU) scientists are using PSC’s...

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Going with the Flow

Going with the Flow Bridges Calculations Shed Light on Heat Transfer Between 2D Electronic Components Smaller electronic components offer us more power in our pockets. But thinner and thinner components pose engineering problems. Anisotropic materials—those with...

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He Who Hesitates

He Who Hesitates ... Anton 2 Simulations Identify Critical Pause in Flu-Virus Protein Motion; May Be a Target for Future Therapy Viruses such as influenza and HIV take a heavy toll, both in human life and in dollars. But these viruses are shape-shifters, changing...

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