Contributions by Organization

We would like to thank all the people who contributed to the COVID-19 Molecular Structure and Therapeutics Hub. Each member of this list has contributed their time in providing advice, development help, and/or data to the hub.

This page lists all the data contributions by organization sorted by type. Click here to see the list of individual contributors.


Contributions by the Biomolecular Simulations Laboratory Organization

Biomolecular Simulations Laboratory's Simulations

SIRAH-CoV2 initiative - Apo ADP-ribose phosphatase of NSP3

SIRAH-CoV2 initiative - NSP16 - NSP10 Complex

SIRAH-CoV2 initiative - NSP7-NSP8 complex

SIRAH-CoV2 initiative - Co-factor complex of NSP7 and the C-terminal domain of NSP8

SIRAH-CoV2 initiative - Glycosylated RBD

SIRAH-CoV2 initiative - Helicase

SIRAH-CoV2 initiative - Membrane embedded ORF3a

SIRAH-CoV2 initiative - NSP9 RNA binding protein

SIRAH-CoV2 initiative - Nucleocapsid protein N-terminal RNA binding domain

SIRAH-CoV2 initiative - ORF7A enconded accessory protein

SIRAH-CoV2 initiative - Papain-like Protease

SIRAH-CoV2 initiative - RBD triple glycosylated at Asn331, 343, and 481

SIRAH-CoV2 initiative - RNA binding domain of nucleocapsid phosphoprotein

SIRAH-CoV2 initiative - RNA-dependent RNA polymerase in complex with cofactors NSP7 and NSP8

SIRAH-CoV2 initiative - S1 Receptor Binding Domain in complex with human antibody CR3022

SIRAH-CoV2 initiative - S2 Spike core fragment in postfusion state

SIRAH-CoV2 initiative - Spike´s RBD/ACE2-B0AT1 complex

SIRAH-CoV2 initiative - Main Protease

SIRAH-CoV2 initiative - NSP15 Endonuclease


Contributions by the D. E. Shaw Research Organization

D. E. Shaw Research's Models

SARS-CoV-2 nsp7-nsp8-nsp12 RNA polymerase complex in aqueous solution

SARS-CoV-2 trimeric spike protein binding to FDA approved or investigational drug molecules

Trimeric SARS-CoV-2 spike glycoprotein (closed state) in aqueous solution

Improved trimeric SARS-CoV-2 spike glycoprotein (closed state) in aqueous solution

Trimeric SARS-CoV-2 spike glycoprotein (open state) in aqueous solution

Human ACE2 ectodomain in aqueous solution (apo open state)

Human ACE2 ectodomain in aqueous solution (inhibitor-bound closed state)

Structure of SARS coronavirus spike receptor-binding domain complexed with its receptor in aqueous solution

SARS-CoV-2 RBD/ACE2-B0AT1 complex in aqueous solution

Chimeric RBD in complex with human ACE2

Chimeric RBD in complex with human ACE2

3CLpro prepared for simulation in a 120 cubic A box for long continuous trajectory

D. E. Shaw Research's Simulations

DESRES-ANTON-10857295 75 µs conventional MD simulation of a chimeric RBD in complex with ACE2, no water or ions

DESRES-ANTON-10875753 10 µs simulation trajectory of the human ACE2 ectodomain in aqueous solution

DESRES-ANTON-10875753 10 µs simulation trajectory of the human ACE2 ectodomain, no water or ions

DESRES-ANTON-10875754 10 µs simulation trajectory of the human ACE2 ectodomain in aqueous solution

DESRES-ANTON-10875754 10 µs simulation trajectory of the human ACE2 ectodomain, no water or ions

A 10 µs simulation of a SARS-CoV-1 and SARS-CoV-2 chimera-ACE2 complex in aqueous solution

A 10 µs simulation of a SARS-CoV-1 and SARS-CoV-2 chimera-ACE2 complex, no water or ions

DESRES-ANTON-10895671 30 µs of accelerated weighted ensemble MD simulation of a chimeric RBD in complex with ACE2

DESRES-ANTON-10897136 10 µs simulation of of the trimeric SARS-CoV-2 spike glycoprotein in aqueous solution

DESRES-ANTON-10897136 10 µs simulation of of the trimeric SARS-CoV-2 spike glycoprotein, no water or ions

DESRES-ANTON-10897850 10 µs simulation of of the trimeric SARS-CoV-2 spike glycoprotein in aqueous solution

DESRES-ANTON-10897850 10 µs simulation of of the trimeric SARS-CoV-2 spike glycoprotein, no water or ions

DESRES-ANTON-10905033 10 µs simulation of the SARS-CoV-2-ACE2 complex in aqueous solution

DESRES-ANTON-10905033 10 µs simulation of the SARS-CoV-2-ACE2 complex, no water or ions

DESRES-ANTON-10906555 2 µs simulations of 50 FDA approved or investigational drug molecules binding to a construct of the SARS-CoV-2 trimeric spike protein

DESRES-ANTON-10906555 2 µs simulations of 50 FDA approved or investigational drug molecules binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions

DESRES-ANTON-10917618 10 µs simulation of SARS-CoV-2 nsp7-nsp8-nsp12 RNA polymerase complex in aqueous solution

DESRES-ANTON-10917618 10 µs simulation of SARS-CoV-2 nsp7-nsp8-nsp12 RNA polymerase complex, no water or zinc

DESRES-ANTON-10918441 2 µs simulations of 78 FDA approved or investigational drug molecules binding to the ectodomain of human ACE2

DESRES-ANTON-10918441 2 µs simulations of 78 FDA approved or investigational drug molecules binding to the ectodomain of human ACE2, no water or ions

DESRES-ANTON-11021566 10 µs simulation of of the trimeric SARS-CoV-2 spike glycoprotein in aqueous solution

DESRES-ANTON-11021566 10 µs simulation of of the trimeric SARS-CoV-2 spike glycoprotein, no water or ions

DESRES-ANTON-11021571 10 µs simulation of of the trimeric SARS-CoV-2 spike glycoprotein in aqueous solution

DESRES-ANTON-11021571 10 µs simulation of of the trimeric SARS-CoV-2 spike glycoprotein, no water or ions

DESRES 100 µs MD of 3CLpro, no water or ions

DESRES 100 µs MD of 3CLpro, All Atom


Contributions by the Folding @ Home Organization

Folding @ Home's Models

SARS-CoV-2 main protease (apo, monomer) for Folding@home simulations

Folding @ Home's Simulations

Folding@home SARS-CoV-2 main protease (apo, monomer) simulations

Folding@home simulations of the SARS-CoV-2 spike RBD bound to human ACE2

Folding@home simulations of the SARS-CoV-2 spike RBD with N501Y mutation bound to human ACE2

Folding@home expanded ensemble absolute free energy calculations of potential small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot

Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot

Folding@home simulations of the SARS-CoV-2 spike RBD bound to monoclonal antibody S2H97

Folding@home simulations of the SARS-CoV-2 spike RBD bound to monoclonal antibody S309

Folding@home simulations of the SARS-CoV-2 spike RBD with P337A mutation bound to monoclonal antibody S309

Folding@home simulations of the SARS-CoV-2 spike RBD with P337L mutation bound to monoclonal antibody S309

Folding@home simulations of the apo SARS-CoV-2 spike RBD (with glycosylation)

Folding@home simulations of the apo SARS-CoV-2 spike RBD (without glycosylation)

Folding@home simulations of nsp10

Folding@home simulations of nsp12

Folding@home simulations of nsp13

Folding@home simulations of nsp3 macrodomain

Folding@home simulations of nsp3 pl2pro domain

Folding@home simulations of nsp5

Folding@home simulations of nsp5

Folding@home simulations of nsp7

Folding@home simulations of nsp8

Folding@home simulations of nsp9

Folding@home simulations of the SARS-CoV-2 spike protein


Contributions by the Tri-Institutional Therapeutics Discovery Institute Organization

Tri-Institutional Therapeutics Discovery Institute's Models

TMPRSS2 Homology Model With Benzamidine Overlaid

TMPRSS2 Homology Model With Substrate Overlaid