Making it Rain: Cloud-Based Molecular Simulations for Everyone.
J Chem Inf Model
; 61(10): 4852-4856, 2021 10 25.
Article
in En
| MEDLINE
| ID: mdl-34595915
ABSTRACT
We present a user-friendly front-end for running molecular dynamics (MD) simulations using the OpenMM toolkit on the Google Colab framework. Our goals are (1) to highlight the usage of a cloud-computing scheme for educational purposes for a hands-on approach when learning MD simulations and (2) to exemplify how low-income research groups can perform MD simulations in the microsecond time scale. We hope this work facilitates teaching and learning of molecular simulation throughout the community.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Molecular Dynamics Simulation
/
Cloud Computing
Language:
En
Journal:
J Chem Inf Model
Journal subject:
INFORMATICA MEDICA
/
QUIMICA
Year:
2021
Document type:
Article
Affiliation country: