Project Application Details

ARCHIE Project title: 50
Project PI: 295 Cathedral Street
Department: 04/01/2017
Address: 295 Cathedral Street, , licensed software, G1 1XL
Relevant industrial collaborations: GSK
Existing relevant KTP activities:
Does the PI require to run calculations? 5
Number of users involved in the project: 04/01/2020
User 1 details:

Dr, Marc, Reid, marc.reid.100@strath.ac.uk, University of Strathclyde, +44 (0)141 5832110, Research Associate

Service level requested: Specifics of ARCHIE WeSt
ARCHIE Project description: 50
Potential output of the project:

The outputs of the project have been included in the attached project description. In short, it is expected that the understanding generated from QM, MM, and MD calculations using ARCHIE WeSt will leading to:

– several publications in the domains of organometallic chemistry and cheminformatics (target journals: J. Am. Chem. Soc.; Angew. Chem. Int. Ed.; Organometallics; Nat. Chem.; Chem. Eur. J.; ACS Catal.).

– additional routes to funding beyond that provide by the Leverhulme Trust.

Project start date: 04/01/2017
Duration of the project: 04/01/2020
Total CPU time required (in hours): 120,000
CPU hours required by typical job: 5
Approximate amount of data created per job (in GB): Specifics of ARCHIE WeSt
Approximate amount of data created per project: 50
Funding Agency Grant Reference No: ECF-2016-264
pFact ID: 14938
RKES ID: 160294
Software required for the project: licensed software
Software required to be installed for the project: Gaussian 09
Experience in using software package 1:
Software required to be installed for the project: Python and RDKit
Experience in using software package 2: 5
Software required to be installed for the project: CPK2
Experience in using software package 3: 1
Training required: Basic of using HPC, Molecular Dynamics calculations in NAMD, Visualisation in VMD, Matlab
Other training required: Specifics of ARCHIE WeSt
Experience in using HPC: 8