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April 15, 2020
After two and a half years as an undergraduate researcher in the lab, Shreya is graduating from WUSTL and is off to medical school! To commemorate her achievements, we held a zoom lab meeting where she presented her undergraduate thesis. Best of luck, Shreya!

April 3, 2020
Congratulations to the newly minted Justin R. Porter, PhD! Justin virtually defended his defense and his committee approved him. Next Justin will return to medical school to complete his medical doctorate!

Feb 12, 2020
We’re so proud of Mick Ward who proposed his thesis work! Along with a great discussion, his committee accepted his proposal so now Mick is officially a doctoral degree candidate.

Feb 10, 2020
Matthew has posted a preprint of his and Tom’s work on a new cryptic pocket in the ebolavirus viral protein 35 (VP35). Congratulations to them and co-authors Sukrit, Neha, Max, Justin, Katelyn, Dr. Gaya K. Amarasinghe, and Greg on this story!

Jan 7, 2020
Welcome to Johnathan Borowsky, a new undergraduate in the lab. Johnathan will be testing and comparing the performance of various molecular dynamics force-fields.

Jan 7, 2020
We welcome Jian Gao for a rotation. Jian is working on optimizing our computational docking approaches!

Dec 17, 2019
Justin has posted a preprint relating myosins’ mechanochemical properties to their conformational dynamics. Congratulations to him and co-authors Artur, Maxwell, Dr. Michael Greenberg, and Greg on their hard work!

Nov 1, 2019
We welcome Artur Meller has decided to join the lab! Artur will be using computational approaches to understand protein isoform dynamics.

Oct 8, 2019
Justin, Catie, Maxwell, and Matthew presented posters covering their work at the Gibbs Conference for Biothermodynamics.

Aug 19, 2019
Welcome to Garrett Ginell and Artur Meller who have started their rotations in the lab. They will be working on computational analyses of molecular dynamics simulations!

Aug 14, 2019
Congratulations to the lab’s first graduate, Dr. Maxwell Zimmerman! Max valiantly defended his thesis and the lab celebrated with him afterward with champagne and cake. Dr. Zimmerman will stay on in the lab as a post-doc.

Jun 7-9, 2019
Catie and Sukrit gave excellent talks at the Protein Folding Consortium; Greg gave an fruitful tutorial on the history and basic ideas of machine learning for biophysics. Justin, Max, Sukrit, Catie, and Matthew all presented engaging posters on their work!

May 31, 2019
The lab is excited to welcome Upasana Mallimadugula who is joining the lab as our most recent PhD student! Upasana will be combining theory and experiment to understand differences in cryptic pockets between protein homologs.

May 17, 2019
Congratulations to Catie and Matthew who were awarded a matching grant from the Center for Drug Discovery of Washington University Saint Louis! These funds will be used to explore drugging cryptic pockets.

May 3, 2019
Congratulations to Greg who the university awarded tenure! In celebration the lab prepared a tenure chalice, tenure package and surprise decorations.   

Apr 8, 2019
Congratulations to Max to whom the Department of Developmental Biology awarded the Dr Philip Needleman Pharmacology Prize for outstanding achievement in the field of pharmacology!

Apr 2, 2019
Congratulations to Sukrit who is happy to have been awarded a fellowship from Millipore Sigma in memory of Dr. Gerty Cori!


Mar 25, 2019
We welcome Michael Ward, a new graduate student in the lab. Mick will be working on implementing machine learning approaches.


Mar 21, 2019
Some of the lab celebrated Holi outside in the nearby park with color powder.


Mar 3, 2019
Welcome to a new rotation student Upasana Mallimadugula who is working on understanding cryptic pockets in beta-lactamases.


Feb 26, 2019
Congrats to Matthew on passing his qualifying exam!


Feb 26, 2019
Congrats to Greg who is featured in an article about his role as the Director of Folding at Home here.


Feb 11, 2019
Congrats to Greg for being appointed as Director of Folding@Home.


Jan 22, 2019
A recent paper from the lab was featured as a New and Notable in Biophysical Journal here.


Dec 1, 2018
Greg hosted the lab for a Christmas party potluck!


Nov 14, 2018
Congrats to Justin, Katelyn, Max, and Greg on their new paper on identifying cryptic pockets here.


Oct 5, 2018
Congrats to Sukrit on his new eLife paper about his work simulating the rate-limiting step in G-proteins here.


Sept 21, 2018
Congrats to Max and Justin on their new paper on sampling algorithms here.


July 30, 2018
Welcome to Neha Vithani, a new postdoc the lab. Neha is going to work on computational design of peptide inhibitors among other things.


June 2018
Katie Moeder has left the lab to begin medical school. We will miss her but wish her all the best in training to become a physician.


May 16, 2018
Congrats to Max and Justin for great talks at the most recent MSMs and Kinetics in Drug Design meeting.


April 11, 2018
Welcome to Matthew Cruz, who decided to end his rotation by joining the lab. Matthew is going to be working on experimental screening methods for discovering cryptic pocket-targeted peptide and small-molecule inhibitors.


Feb 20, 2018
Welcome to our new rotation student, Matthew Cruz.


Feb 1, 2018
Congratulations to Catie on winning a MilliporeSigma Fellowship!


Jan 31, 2018
Congratulations to Justin, Tom, and Greg for getting a paper accepted at Cell.


Jan 6, 2018
Congratulations to Catie on a great talk at the Protein Folding Dynamics Gordon Research Seminar!


Dec 10, 2017
We had a great holiday party and potluck. By popular demand, Greg’s loud Christmas jacket made its second appearance.


Nov 30, 2017
Congratulations to Catie Knoverek on passing her qual!


Nov 10, 2017
We got three papers accepted today! Max, Katie Hart, Catie Knoverek, Tom, and Greg got a paper on how mutations stabilize TEM-1 accepted in ACS Central Science. Tom and Greg are co-authors on a paper about how RXR binds its ligands, accepted in Science Signaling. Greg is also a co-author on a paper about how mutations in RXR cause bladder cancer, accepted in eLife. Go team!


Oct 31, 2017
Welcome to our new rotation student, Naomi Wilson.


Oct 20, 2017
Congratulations to Sukrit on his successful presentation at the biophysics retreat.


Oct 4, 2017
Welcome to our new rotation student, Roseane Dos Reis Silva.


August 28, 2017
Welcome to our three new rotation students: Michael Ward, Huiming Xia, and Paige Hall.


July 28, 2017
We’ve moved into our newly renovated computational space. Hooray for windows and standing desks!


July 18, 2017
Congratulations to Justin on passing his qualifying exam!


June 20, 2017
We’re sad to say goodbye to Katie Hart, Leos, and Carrie but are also excited for them as they embark on new adventures. Katie will start as an Assistant Professor at Williams College, Leos will be working on drug design at WuXi AppTec, and Carrie will be starting medical school.


May 20, 2017
We had a great lab party with Pappy’s BBQ, which was recently voted to have the best ribs in the country.


Nov 15, 2016
We’ve moved to new lab space in the South building. Hooray for windows!


Oct 29, 2016
Our undergraduates (Katie Moeder and Katelyn Miyasaki) gave great posters today.


Oct 22, 2016
Congratulations to Sukrit for winning 2nd place in the poster competition at this year’s departmental retreat!


Oct 14, 2016
Greg won a Packard Fellowship for Science and Engineering! The lab decorated his office to celebrate.


Aug 19, 2016
Congratulations to Katie Hart on her new paper, “Modeling proteins’ hidden conformations to predict antibiotic resistance”, accepted at Nature Communications!


Aug 1, 2016
Welcome to Justin Porter, a new graduate student in the lab.


June 30, 2016
Congratulations to Leos on getting his paper “Structure and dynamics of PD-L1 and an ultra high-affinity PD-1 receptor mutant” accepted at Structure.


June 10, 2016
Congratulations to Max on winning both a Monsanto Graduate Fellowship and a CBSE Scholar Award!


May 27, 2016
Greg presented the lab’s work in London.



May 19-20, 2016
We successfully helped run the first workshop on MSMs in Drug Discovery, held in Boston, MA.


April 12, 2016
We won an NSF CAREER award to support our work on MSM-based methods for running efficient simulations!


April 10, 2016
Congratulations to Katelyn Moeder and Katelyn Miyasaki on winning BioSURF grants to support their summer research!


Jan 27, 2016
Congratulations to Sukrit on passing his qualifying exam!


Jan 21, 2016
Congratulations to Max on passing his qualifying exam!


Dec 12, 2015
Thanks to everyone for the great food and company at the holiday party.


Nov 11, 2015
Congratulations to Max on getting his first paper, “FAST Conformational Searches by Balancing Exploration/Exploitation Trade-Offs”, accepted at the Journal of Chemical Theory and Computation!


Nov 9, 2015
Congratulations to Sukrit on winning a nomination for the HHMI International Scholars Program!


Nov 2, 2015
Welcome to Leos, the lab’s first postdoc! Leos will be working on GPCR signaling cascades, especially the one responsible for phototransduction (vision).


Sept 15, 2015
Pictures of a fort and the Berlin wall from Max, Sukrit, and Greg’s trip to Berlin for the Molecular Kinetics conference.
greg_sukrit_castle_berlin_Sept_2015                                      max_berlin_wall_Sept_2015


Sept 1, 2015
Congratulations to Katie on getting her paper about a new “stealth” beta-lactam accepted! It’s available here.


Aug 18, 2015
Welcome to Carrie Sibbald, a new technician in the lab. Carrie will be helping with protein expression and activity assays.


July 15, 2015
Welcome to Brian Dallesasse, an undergraduate who will be doing research with the lab this summer. Brian will be working on new methods for detecting pockets in protein structures.


July 9, 2015
Congratulations to Max and Sukrit for winning travel awards to the Molecular Kinetics conference!


June 10, 2015
Welcome to Katie Moeder, an undergraduate who will be doing research with the lab this summer. Katie will be working on activity assays to test predicted inhibitors.


May 24, 2015
The first paper from the lab just got accepted! It’s about how to computationally predict NMR order parameters and is available here.


May 1, 2015
Welcome to Maxwell Zimmerman, a new graduate student in the lab. Max will initially be working on new sampling methods for gathering the simulation data required to build Markov state models more efficiently.


April 1, 2015
Welcome to Sukrit Singh, the lab’s first graduate student! Sukrit will initially be working on new methods for detecting correlated motions between different structural elements of a protein that are indicative of allosteric communication.