* Using idle computers to stretch simulations, Nature Methods, 11, 129 (2014) doi:10.1038/nmeth.2821

G protein–coupled receptors (GPCRs) control important signaling pathways in the body and are the targets of over one-third of medical drugs. Predicting how GPCRs convert between active and inactive forms can provide insights into ligand binding and suggest new modes of activation, but detailed molecular dynamics simulations require modeling thousands of atoms and are feasible only on supercomputers. Kohlhoff et al. now take advantage of excess cloud computing power at Google to carry out an atomic-scale simulation of the GPCR β2-adrenergic receptor, which is involved in obesity, diabetes and asthma. They use idle time on servers with Google Exacycle and then use Markov state modeling to compile shorter simulations into a two-millisecond-long model, revealing a number of parallel conformational pathways and breaking the previous simulation length record by an order of magnitude.

* Cloud computing gives insights into activation, Charlotte Harrison, Nature Reviews Drug Discovery, 13, 104, (2014) doi:10.1038/nrd4247

Molecular dynamics simulations can reveal important information about receptor activation, but often require specialist hardware. To overcome this limitation, Kohlhoff et al. used cloud computing to investigate the mechanism that underlies β2-adrenergic receptor activation. Tens of thousands of independent simulations were run on Google Exacycle, which were then integrated into a single statistical model. This captured multiple previously unidentified discrete conformational states of the receptor, which were linked to different activation pathways; agonists and inverse agonists interacted differentially with these pathways.


1 2
September 5th, 2019

Austin Weigle, Graduate student in Chemistry joins our group

Where are you from? What was your undergraduate degree and from which university? I was born in New Jersey but […]

September 5th, 2019

Meet Soumajit Dutta, our newest group member

Where are you from? What was your undergraduate degree and from which university? I am from Bankura (West Bengal, India), […]

January 24th, 2019

How do plants perceive hormones to activate drought resistance ?

Drought is one of the major environment factors that threatens future food security. In plants, stomatal pores expel 200 molecules […]

June 18th, 2018

Meet our new group member, Matthew Chan, Graduate student, ChBE, 2017.

Where are you from? What was your undergraduate degree and from which university? I am from Madison, Alabama. I received […]

December 27th, 2017

Meet Jiangyan Feng, ChBE Graduate student, Fall 2016.

July 20th, 2017

2017 Summer Undergraduate Research Experiences in Shukla Group.

July 13th, 2017

Meet our group members: Moeen Meigooni, ChBE ’17

July 12th, 2017

Visiting student: Jiming Chen, BS, ChBE, Rice University, 2017

July 12th, 2017

Meet our group members: Faisal Aldukhi, ChBE ’19

July 12th, 2017

Meet our group members: Qihua Chen, MatSE’18, Blue Waters Intern 2017-18

June 28th, 2017

Shriyaa Mittal’s 2017 CSE Fellow.

June 28th, 2017

Balaji Selvam’s talk at the 2017 Blue Waters Symposium.

December 7th, 2016

Group Picture time in our lab!
September 25th, 2016

Summer Intern Nikhil Sethia’s (IIT Delhi) Post on his experiences in Shukla Group.

September 25th, 2016

Prof. Shukla’s talk on “Molecular Models of Nitrate Transport in Plants” at Plants in silico Symposium, 2016.

September 25th, 2016

Talk by Graduate Student Alex Moffett at 2016 Blue Waters Symposium at Sunriver Resort, Oregon.

December 21st, 2015

Research Talk by Prof. Shukla (CSE Seminar Series, Fall 2015)

October 22nd, 2015

Teaching kids about protein structure and function at Booker T. Washington STEM Academy

July 20th, 2015

Research talk by Diwakar (Blue Waters Symposium, Jun 2015)

July 17th, 2015

Plants in silico: a multi-scale modeling platform