NERSC User Martin Karplus Wins Nobel Prize in Chemistry

By Linda Vu

October 10, 2013

On Wednesday, the Nobel Prize in Chemistry was awarded to three scientists for pioneering methods in computational chemistry that have brought a deeper understanding of complex chemical structure and reactions in biochemical systems. These methods can precisely calculate how very complex molecules work and even predict the outcomes of very complex chemical reactions.

One of the laureates—Martin Karplus of Harvard University—has been using supercomputers at the Department of Energy’s National Energy Research Scientific Computing Center (NERSC) since 1998. The other laureates were Michael Levitt of Stanford University and Arieh Warshel of the University of Southern California.

According to the Royal Swedish Academy, these accomplishments have opened up an important collaboration between theory and experiment that has made many otherwise unsolvable problems solvable.

“Today the computer is just as important a tool for chemists as the test tube. Simulations are so realistic that they predict the outcome of traditional experiments,” writes the Royal Academy in its announcement of the winners.

Supercomputers and Modern Chemistry

Long gone are the days when chemists used plastic balls and sticks to create models of molecules. Today, modeling is carried out on computers, and Karplus’ work helped lay the foundation for the powerful programs that are used to understand and predict chemical processes. These models are crucial for most of the advances made in chemistry today.

Because chemical reactions happen at lightning speed, it is impossible to observe every step in a chemical process. To understand the mechanics of a reaction, chemists build computer models of these events to study them in detail. The models also allow researchers to look at these reactions at different scales, from electrons and nuclei at sub-atomic scale to large molecules.

Karplus, Levitt and Warshel, revolutionized the field of computational chemistry by making Newton’s classical physics work side-by-side with fundamentally different quantum physics. Previously, researchers could only model one or the other. Classical physics models were ideal for modeling large molecules, but they couldn’t capture chemical reactions. For that purpose, researchers instead had to use quantum physics. But these calculations required so much computing power that researchers could only simulate small molecules.

By combining the best from both physics worlds, researchers can now run simulations to understand complex processes like how drugs couple to its target proteins in the body. For example, quantum theoretical calculations show how atoms in the target protein interact with the drug. Meanwhile, less computationally demanding classical physics is used to simulate the rest of the large protein.

Karplus and NERSC

Karplus began computing at NERSC in 1998, with an award from Department of Energy’s Grand Challenges competition. The Grand Challenges applications addressed computation-intensive fundamental problems in science and engineering, whose solution could be advanced by applying high performance computing and communications technologies and resources.

At the time, Karplus and his colleague, Paul Bash who was at Northwestern University, were looking to understand chemical mechanisms in enzyme catalysis, which they couldn’t investigate experimentally. So they ran computer simulations at NERSC to gain a complete understanding of the relationship between biomolecular dynamics, structure and function.

One of the enzymes they looked at was a class called beta-lactamases. Researchers knew that these enzymes were responsible for the increasing resistance of bacteria to antibiotics, but the precise chemical resistance mechanisms were unknown. So Karplus and Bash ran simulations on NERSC supercomputers to investigate this mechanism at an atomic-level of detail.

In his 15 years as a NERSC investigator, Karplus and his research group have explored everything from how the molecule ATP synthase acts a motor that fuels cells, to how myosin, the molecular engine behind muscles, operates. Today, Karplus’ group is tackling the science behind molecular machines, which may someday power man-made systems, for example by converting sunlight into biofuels; working as tiny “molecular motors” capable of performing chemical analyses or other tests for “lab-on-chip” devices; or even “manufacturing” nanodevices.

Here’s a sampling of his work at NERSC over the last two decades:

1998: Protein Dynamics and Biocatalysis

2000: Theoretical Study on Catalysis by Protein Enzymes and Ribozyme

2001: Theoretical Study on Catalysis by Protein Enzymes, Ribosome and Molecular Motors

2002: QM/MM Studies of the Triosephosphate Isomerase-Catalyzed Reaction

2005: Protein Dynamics on the Supercomputer Big Screen

2010: Discovering How Muscles Really Work

Subscribe to HPCwire's Weekly Update!

Be the most informed person in the room! Stay ahead of the tech trends with industy updates delivered to you every week!

DoE Awards 24 ASCR Leadership Computing Challenge (ALCC) Projects

June 28, 2017

On Monday, the U.S. Department of Energy’s (DOE’s) ASCR Leadership Computing Challenge (ALCC) program awarded 24 projects a total of 2.1 billion core-hours at the Argonne Leadership Computing Facility (ALCF). The o Read more…

By HPCwire Staff

STEM-Trekker Badisa Mosesane Attends CERN Summer Student Program

June 27, 2017

Badisa Mosesane, an undergraduate scholar who studies computer science at the University of Botswana in Gaborone, recently joined other students from developing nations around the world in Geneva, Switzerland to particip Read more…

By Elizabeth Leake, STEM-Trek

The EU Human Brain Project Reboots but Supercomputing Still Needed

June 26, 2017

The often contentious, EU-funded Human Brain Project whose initial aim was fixed firmly on full-brain simulation is now in the midst of a reboot targeting a more modest goal – development of informatics tools and data/ Read more…

By John Russell

DOE Launches Chicago Quantum Exchange

June 26, 2017

While many of us were preoccupied with ISC 2017 last week, the launch of the Chicago Quantum Exchange went largely unnoticed. So what is such a thing? It is a Department of Energy sponsored collaboration between the Univ Read more…

By John Russell

HPE Extreme Performance Solutions

Optimized HPC Solutions Driving Performance, Efficiency, and Scale

Technology is transforming nearly every human and business process, from driving business growth, to translating documents in real time, to enhancing decision-making in areas like financial services and scientific research. Read more…

UMass Dartmouth Reports on HPC Day 2017 Activities

June 26, 2017

UMass Dartmouth's Center for Scientific Computing & Visualization Research (CSCVR) organized and hosted the third annual "HPC Day 2017" on May 25th. This annual event showcases on-going scientific research in Massach Read more…

By Gaurav Khanna

How ‘Knights Mill’ Gets Its Deep Learning Flops

June 22, 2017

Intel, the subject of much speculation regarding the delayed, rewritten or potentially canceled “Aurora” contract (the Argonne Lab part of the CORAL “pre-exascale” award), parsed out additional information ab Read more…

By Tiffany Trader

Tsinghua Crowned Eight-Time Student Cluster Champions at ISC

June 22, 2017

Always a hard-fought competition, the Student Cluster Competition awards were announced Wednesday, June 21, at the ISC High Performance Conference 2017. Amid whoops and hollers from the crowd, Thomas Sterling presented t Read more…

By Kim McMahon

GPUs, Power9, Figure Prominently in IBM’s Bet on Weather Forecasting

June 22, 2017

IBM jumped into the weather forecasting business roughly a year and a half ago by purchasing The Weather Company. This week at ISC 2017, Big Blue rolled out plans to push deeper into climate science and develop more gran Read more…

By John Russell

DoE Awards 24 ASCR Leadership Computing Challenge (ALCC) Projects

June 28, 2017

On Monday, the U.S. Department of Energy’s (DOE’s) ASCR Leadership Computing Challenge (ALCC) program awarded 24 projects a total of 2.1 billion core-hour Read more…

By HPCwire Staff

DOE Launches Chicago Quantum Exchange

June 26, 2017

While many of us were preoccupied with ISC 2017 last week, the launch of the Chicago Quantum Exchange went largely unnoticed. So what is such a thing? It is a D Read more…

By John Russell

How ‘Knights Mill’ Gets Its Deep Learning Flops

June 22, 2017

Intel, the subject of much speculation regarding the delayed, rewritten or potentially canceled “Aurora” contract (the Argonne Lab part of the CORAL “ Read more…

By Tiffany Trader

Tsinghua Crowned Eight-Time Student Cluster Champions at ISC

June 22, 2017

Always a hard-fought competition, the Student Cluster Competition awards were announced Wednesday, June 21, at the ISC High Performance Conference 2017. Amid wh Read more…

By Kim McMahon

GPUs, Power9, Figure Prominently in IBM’s Bet on Weather Forecasting

June 22, 2017

IBM jumped into the weather forecasting business roughly a year and a half ago by purchasing The Weather Company. This week at ISC 2017, Big Blue rolled out pla Read more…

By John Russell

Intersect 360 at ISC: HPC Industry at $44B by 2021

June 22, 2017

The care, feeding and sustained growth of the HPC industry increasingly is in the hands of the commercial market sector – in particular, it’s the hyperscale Read more…

By Doug Black

At ISC – Goh on Go: Humans Can’t Scale, the Data-Centric Learning Machine Can

June 22, 2017

I've seen the future this week at ISC, it’s on display in prototype or Powerpoint form, and it’s going to dumbfound you. The future is an AI neural network Read more…

By Doug Black

Cray Brings AI and HPC Together on Flagship Supers

June 20, 2017

Cray took one more step toward the convergence of big data and high performance computing (HPC) today when it announced that it’s adding a full suite of big d Read more…

By Alex Woodie

Quantum Bits: D-Wave and VW; Google Quantum Lab; IBM Expands Access

March 21, 2017

For a technology that’s usually characterized as far off and in a distant galaxy, quantum computing has been steadily picking up steam. Just how close real-wo Read more…

By John Russell

Trump Budget Targets NIH, DOE, and EPA; No Mention of NSF

March 16, 2017

President Trump’s proposed U.S. fiscal 2018 budget issued today sharply cuts science spending while bolstering military spending as he promised during the cam Read more…

By John Russell

HPC Compiler Company PathScale Seeks Life Raft

March 23, 2017

HPCwire has learned that HPC compiler company PathScale has fallen on difficult times and is asking the community for help or actively seeking a buyer for its a Read more…

By Tiffany Trader

Google Pulls Back the Covers on Its First Machine Learning Chip

April 6, 2017

This week Google released a report detailing the design and performance characteristics of the Tensor Processing Unit (TPU), its custom ASIC for the inference Read more…

By Tiffany Trader

CPU-based Visualization Positions for Exascale Supercomputing

March 16, 2017

In this contributed perspective piece, Intel’s Jim Jeffers makes the case that CPU-based visualization is now widely adopted and as such is no longer a contrarian view, but is rather an exascale requirement. Read more…

By Jim Jeffers, Principal Engineer and Engineering Leader, Intel

Nvidia Responds to Google TPU Benchmarking

April 10, 2017

Nvidia highlights strengths of its newest GPU silicon in response to Google's report on the performance and energy advantages of its custom tensor processor. Read more…

By Tiffany Trader

Nvidia’s Mammoth Volta GPU Aims High for AI, HPC

May 10, 2017

At Nvidia's GPU Technology Conference (GTC17) in San Jose, Calif., this morning, CEO Jensen Huang announced the company's much-anticipated Volta architecture a Read more…

By Tiffany Trader

Facebook Open Sources Caffe2; Nvidia, Intel Rush to Optimize

April 18, 2017

From its F8 developer conference in San Jose, Calif., today, Facebook announced Caffe2, a new open-source, cross-platform framework for deep learning. Caffe2 is the successor to Caffe, the deep learning framework developed by Berkeley AI Research and community contributors. Read more…

By Tiffany Trader

Leading Solution Providers

MIT Mathematician Spins Up 220,000-Core Google Compute Cluster

April 21, 2017

On Thursday, Google announced that MIT math professor and computational number theorist Andrew V. Sutherland had set a record for the largest Google Compute Engine (GCE) job. Sutherland ran the massive mathematics workload on 220,000 GCE cores using preemptible virtual machine instances. Read more…

By Tiffany Trader

Google Debuts TPU v2 and will Add to Google Cloud

May 25, 2017

Not long after stirring attention in the deep learning/AI community by revealing the details of its Tensor Processing Unit (TPU), Google last week announced the Read more…

By John Russell

Russian Researchers Claim First Quantum-Safe Blockchain

May 25, 2017

The Russian Quantum Center today announced it has overcome the threat of quantum cryptography by creating the first quantum-safe blockchain, securing cryptocurrencies like Bitcoin, along with classified government communications and other sensitive digital transfers. Read more…

By Doug Black

US Supercomputing Leaders Tackle the China Question

March 15, 2017

Joint DOE-NSA report responds to the increased global pressures impacting the competitiveness of U.S. supercomputing. Read more…

By Tiffany Trader

Groq This: New AI Chips to Give GPUs a Run for Deep Learning Money

April 24, 2017

CPUs and GPUs, move over. Thanks to recent revelations surrounding Google’s new Tensor Processing Unit (TPU), the computing world appears to be on the cusp of Read more…

By Alex Woodie

DOE Supercomputer Achieves Record 45-Qubit Quantum Simulation

April 13, 2017

In order to simulate larger and larger quantum systems and usher in an age of “quantum supremacy,” researchers are stretching the limits of today’s most advanced supercomputers. Read more…

By Tiffany Trader

Six Exascale PathForward Vendors Selected; DoE Providing $258M

June 15, 2017

The much-anticipated PathForward awards for hardware R&D in support of the Exascale Computing Project were announced today with six vendors selected – AMD Read more…

By John Russell

Messina Update: The US Path to Exascale in 16 Slides

April 26, 2017

Paul Messina, director of the U.S. Exascale Computing Project, provided a wide-ranging review of ECP’s evolving plans last week at the HPC User Forum. Read more…

By John Russell

  • arrow
  • Click Here for More Headlines
  • arrow
Share This