Off to a Good Start

by | Sep 2, 2020 | Science Highlights

  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 QT-prolonging drugs are...

Every Calculation Stabs

by | Sep 2, 2020 | Science Highlights

  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 promising example of...

Experimental Introduction

by | Sep 2, 2020 | Science Highlights

  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,...

Settling In

by | Sep 2, 2020 | Science Highlights

  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, and so the...