Leaders In Computational Drug Discovery

The Research Team

Members & Collaborators

Meet Our Team

Our team consists of scientists from Oak Ridge National Laboratory, Argonne National Laboratory, Berkley National Laboratory, Brookhaven National Laboratory, The University of Tennessee, University of Kentucky, The University of Alabama in Huntsville, and The City University of New York. We have also established collaborations with The University of Tennessee Health Science Center, Novartis, IBM Europe/Asia/EU, Google, NVIDIA, Scripps Research, University of L’Aquila, New York City College of Technology, and Harvard University. We have now grown to almost 30 members with an extensive network of collaborators pursuing a research program aimed at the discovery of small-molecule therapeutics for COVID-19. The methodology is structure-based drug discovery based on a three-step process.

Members

Collaborators

Members & Collaborators

Our team consists of scientists from Oak Ridge National Laboratory, Argonne National Laboratory, Berkley National Laboratory, Brookhaven National Laboratory, The University of Tennessee, University of Kentucky, The University of Alabama in Huntsville, and The City University of New York. We have also established collaborations with The University of Tennessee Health Science Center, Novartis, IBM Europe/Asia/EU, Google, NVIDIA, Scripps Research, University of L’Aquila, New York City College of Technology, and Harvard University. We have now grown to almost 30 members with an extensive network of collaborators pursuing a research program aimed at the discovery of small-molecule therapeutics for COVID-19. The methodology is structure-based drug discovery based on a three-step process.

Members

Collaborators

team Coordinators

Jeremy Smith

Project Lead

smithjc@ornl.gov

865-574-9635

Micholas Smith

Simulations - Team Coordinator

smithmd@ornl.gov

865-241-5936

Jerry Parks

Structural models - team coordinator

parksjm@ornl.gov

865-574-9259

Jerome Baudry

Docking - Team coordinator

jyb0002@uah.edu

Leighton Coates

Experimental structures - Team Coordinator

coatesl@ornl.gov

865-574-4620

Ada Sedova

Supercomputing - Team Coordinator

sedovaaa@ornl.gov

865-241-3336

Arvind Ramanthan

artificial intelligence - Team Coordinator

Team Coordinator: Leighton Coates

Experimental structures

Loukas Petridis

Researcher

petridisl@ornl.gov

865-576-2576

Jerry Parks

Researcher

parksjm@ornl.gov

865-574-9259

Team Coordinator: Jerry Parks

Structural models

Connor Cooper

Researcher

scoope33@vols.utk.edu

Shawn Shen

Researcher

yshen25@vols.utk.edu

Jerome Baudry

Researcher

jyb0002@uah.edu

Julie Mitchell

Researcher

mitchelljc@ornl.gov

865-574-5845

Ada Sedova

Researcher

sedovaaa@ornl.gov

865-241-3336

Micholas Smith

Researcher

msmit316@utk.edu

865-241-5936

Rupesh Agarwal

Researcher

ragarwa4@vols.utk.edu

865-241-6867

Team Coordinator: Micholas Smith

Simulations Team

Loukas Petridis

Researcher

petridisl@ornl.gov

865-576-2576

Josh Vermaas

Researcher

vermaasjv@ornl.gov

865-341-0483

David Rogers

Researcher

rogersdm@ornl.gov

865-341-0484

Kevin Liu

Researcher

lius@ornl.gov

865-241-5175

Jerome Baudry

Researcher

jyb0002@uah.edu

Team Coordinator: Jerome Baudry

Docking Team

Loukas Petridis

Researcher

petridisl@ornl.gov

865-576-2576

Omar Demerdash

Researcher

demerdashon@ornl.gov

865-241-7687

Shawn Shen

Researcher

yshen25@vols.utk.edu

Kevin Liu

Researcher

lius@ornl.gov

865-241-5175

Micholas Smith

Researcher

msmit316@utk.edu

Connor Cooper

Researcher

scoope33@vols.utk.edu

Mai Zahran

Researcher

MZahran@citytech.cuny.edu

Rupesh Agarwal

Researcher

ragarwa4@vols.utk.edu

865-241-6867

Sally Ellingson

Researcher

sel228@uky.edu

Kendall Byler

Researcher

kgb0011@uah.edu

Hubertus van Dam

Researcher

hvandam@bnl.gov

John Eblen

Researcher

eblenjd@ornl.gov

865-241-9111

John Gunnels

Researcher

gunnels@us.ibm.com

Stephan Irle

Researcher

irles@ornl.gov

865-574-7192

Van Quan Vuong

Researcher

qvuong@vols.utk.edu

Team Coordinator: Ada Sedova

Supercomputing Team

Micholas Smith

Researcher

msmit316@utk.edu

865-241-5936

Josh Vermaas

Researcher

vermaasjv@ornl.gov

865-341-0483

David Rogers

Researcher

rogersdm@ornl.gov

865-341-0484

Oscar Hernandez

Researcher

oscar@ornl.gov

865-241-9524

Andreas Tillack

Researcher

atillack@scripps.edu

John Eblen

Researcher

eblenjd@ornl.gov

865-241-9111

John Gunnels

Researcher

gunnels@us.ibm.com

Travis Lawrence

Researcher

lawrencetj@ornl.gov

Shinjae Yoo

Researcher

sjyoo@bnl.gov

Hubertus van Dam

Researcher

hvandam@bnl.gov

Scott LeGrand

NVIDIA

Jeff Larkin

NVIDIA

Duncan Poole

NVIDIA

Matthew Baker

Researcher

bakermb@ornl.gov

865-574-3653

Swen Boehm

Researcher

boehms@ornl.gov

865-576-6125

Mathialakan Thavappiragasam

Researcher

thavappiragm@ornl.gov

Aaron Scheinberg

JubileeDev

Team Coordinator: Arvind Ramanthan

artificial intelligence Team

Loukas Petridis

Researcher

petridisl@ornl.gov

865-576-2576

David Rogers

Researcher

rogersdm@ornl.gov

865-341-0484

Omar Demerdash

Researcher

demerdashon@ornl.gov

865-241-7687

Debsindhu Bhowmik

Researcher

bhowmikd@ornl.gov

865-576-9139

Sally Ellingson

Researcher

sel228@uky.edu

Aristeidis Tsaris

Researcher

tsarisa@ornl.gov

865-341-0143

Ada Sedova

Researcher

sedovaaa@ornl.gov

865-241-3336

John Gunnels

Researcher

gunnels@us.ibm.com

Travis Lawrence

Researcher

lawrencetj@ornl.gov

Shinjae Yoo

Researcher

sjyoo@bnl.gov

Carlos Soto

Researcher

csoto@bnl.gov

Gilchan Park

Researcher

gpark@bnl.gov

Yen-Chi Chen

Researcher

ychen@bnl.gov