Digital Object Identifier (DOI)

List of DOIs issued by MolSSI


Apo SARS-CoV PLPro

DOI: 10.34974/5x0s-wa16

Description: 1μs MD trajectory generated using Amber, FF14SB force field trajectory, stripped of water molecules and counter ions.

Purpose: SARS-CoV MD Trajectory

Creator: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Owner: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Size: 5.4 GB

Content:
PLpro 1μs MD trajectory
Topology file

File types: dcd prmtop

Files: [.] [.]


3k Bound SARS-CoV PLPro

DOI: 10.34974/67wv-1d18

Description: 1μs MD trajectory generated using Amber, FF14SB force field trajectory, GAFF2 for ligand, AM1-BCC charges for ligand; stripped of water molecules and counter ions.

Purpose: SARS-CoV MD Trajectory

Creator: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Owner: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Size: 5.5 GB

Content:
PLpro 1μs MD trajectory
Topology file

File types: dcd prmtop

Files: [.] [.]


Apo SARS-CoV-2 PLPro (From PDB 6W9C C-Chain)

DOI: 10.34974/y5f0-0k68

Description: 1μs MD trajectory generated using Amber, FF14SB force field trajectory, stripped of water molecules and counter ions.

Purpose: SARS-CoV-2 MD Trajectory

Creator: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Owner: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Size: 5.5 GB

Content:
PLpro 1μs MD trajectory
Topology file

File types: dcd prmtop

Files: [.] [.]


3k Bound SARS-CoV-2 PLPro (3k Docked to Frame From Trajectory of PDB 6W9C C-Chain)

DOI: 10.34974/mawv-qh58

Description: 1μs MD trajectory generated using Amber, FF14SB force field trajectory, GAFF2 for ligand, AM1-BCC charges for ligand; stripped of water molecules and counter ions.

Purpose: SARS-CoV-2 MD Trajectory

Creator: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Owner: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Size: 5.5 GB

Content:
PLpro 1μs MD trajectory
Topology file

File types: dcd prmtop

Files: [.] [.]


Apo SARS-CoV-2 PLPro (From PDB 6WRH C-Chain)

DOI: 10.34974/wrvg-v570

Description: 1μs MD trajectory generated using Amber, FF14SB force field trajectory, stripped of water molecules and counter ions.

Purpose: SARS-CoV-2 MD Trajectory

Creator: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Owner: Chia-en A. Chang, Yuliana Bosken & Timothy Cholko

Size: 5.5 GB

Content:
PLpro 1μs MD trajectory
Topology file

File types: dcd prmtop

Files: [.] [.]


ANI-FDA Drugs Archive

DOI: 10.34974/wjn9-bs39

Description: The dataset files contain low-energy conformers and tautomers of 6,433 FDA approved & investigational drugs. A collection consists of 32,036 tautomeric structures and ~3M conformers. After extensive sampling, for every tautomer we found low laying conformers within approx. 6 kcal/mol window using ANI-2x neural-network molecular potential. The ANI-2x potential is approaching the accuracy of high-level QM calculations (wB97x-D). For each conformer we list total energy, relative energy, and dipole-consistent partial atomic charges.

Purpose: Data for tautomers And conformers Of 6,433 FDA approved investigational drugs published in 2020

Creator: Olexandr Isayev

Owner: Olexandr Isayev

Size: 2.1 GB

Content:
Conformer total energy
Conformer relative energy
Conformer dipole-consistent partial atomic charges

File types: sdf

Files: [.]

License: CC BY-NC-ND 4.0


ANI-CAS Antiviral Archive

DOI: 10.34974/hyp8-pb26

Description: The dataset files contain low-energy conformers and tautomers for 20,306 from the CAS Antiviral database. Original ~50K molecules were filtered for duplicates and drug-likeness. A collection consists of 67,167 tautomeric structures and ~6.6M conformers. After extensive sampling, for every tautomer we found low laying conformers within approx. 6 kcal/mol window using ANI-2x neural-network molecular potential. The ANI-2x potential is approaching the accuracy of high-level QM calculations (wB97x-D). For each conformer we list total energy, relative energy, and dipole-consistent partial atomic charges.

Purpose: Data for automers and conformers from the CAS antiviral database published in 2020

Creator: Olexandr Isayev

Owner: Olexandr Isayev

Size: 5.3 GB

Content:
Conformer total energy
Conformer relative energy
Conformer dipole-consistent partial atomic charges

File types: sdf

Files: [.]

License: CC BY-NC-ND 4.0


SARS-COV-2 Coarse Grained Viron Model

DOI: 10.34974/q8ya-wh69

Description: A coarse-grained (CG) model for the SARS-CoV-2 virion developed under an NSF RAPID award 2029092 to Gregory A Voth in response to the COVID-19 pandemic.

Purpose: Coarse-grained structural data for the SARS-CoV-2 virion

Creator: Alvin Yu & Gregory Voth

Owner: Alvin Yu & Gregory Voth

Size: 17.3 MB

Content:
Coarse-grained structure of SARS-CoV-2 virion

File types: pdb

Files: [.]


Multiscale Models for the SARS-CoV-2 Virion

DOI: 10.34974/j0v0-3d76

Description: A coarse-grained (CG) model for the SARS-CoV-2 virion developed under an NSF RAPID award 2029092 to Gregory A Voth in response to the COVID-19 pandemic.

Purpose: Coarse-grained data for multiscale models of the SARS-CoV-2 virion

Creator: Alvin Yu & Gregory Voth

Owner: Alvin Yu & Gregory Voth

Size: 6.2 MB

Content:
Coarse-grained structural data for the for the SARS-CoV-2 virion

File types: pdb

Files: [.]