Biomolecular Simulations in the Time of COVID-19, and After
Year: 2020
Type: article
Abstract: COVID-19 has changed life for people worldwide. Despite lockdowns globally, computational research has pressed on, working remotely and collaborating virtually on research questions in COVID-19 and the virus it is caused by, SARS-CoV-2. Molecular simulations can help to characterize the function of viral and host proteins and have the potential to contribute to the search for vaccines and treatments. Changes in the modus operandi of research groups include broader adoption of the use of preprint servers, earlier and more open sharing of methods, models, and data, the use of social media to rapidly disseminate information, online seminars, and cloud-based virtual collaboration. Research funders and computing providers worldwide recognized the need to provide rapid and significant access to computational architectures. In this article, we discuss how the interplay of all of these factors is influencing the impact—both potential and realized—of biomolecular simulations in the fight against SARS-CoV-2.
Authors: Rommie E. Amaro, Adrian J. Mulholland
Institutions: University of California San Diego, University of Bristol
Language: English
Subfield: Information Systems and Management
Field: Decision Sciences
Domain: Social Sciences
Open Access status: green
Awards: G1029219657, Computational tools for enzyme engineering: bridging the gap between enzymologists and expert simulation, BrisSynBio: Bristol Centre for Synthetic Biology, Inquire: Software for real-time analysis of binding, Commercialisation of VR for biomolecular design, The UK High-End Computing Consortium for Biomolecular Simulation, G3671418941, CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface, CCP-BioSim: Biomolecular simulation at the life sciences interface, G4799187780, A MULTISCALE APPROACH TO TARGET THE ACHILLES HEEL OF P53 CANCER MUTANTS, Combined experimental and computational investigations of a nucleophilic displacement reaction with a hydride leaving group, Adaptive Multi-Resolution Massively-Multicore Hybrid Dynamics, Combined quantum mechanics/molecular mechanics (QM/MM) Monte Carlo free energy simulations: a feasibility study, Predicting drug-target binding kinetics through multiscale simulations, Nicotinic Ligand Development to Target Smoking Cessation and Gain a Molecular Level Understanding of Partial Agonism, BristolBridge: Bridging the Gaps between the Engineering and Physical Sciences and Antimicrobial Resistance, NATIONAL BIOMEDICAL COMPUTATION RESOURCE, Multiscale Ensemble Computing for Modelling Biological Catalysts, Computational biochemistry: predictive modelling for biology and medicine, The UK High-End Computing Consortium for Biomolecular Simulation, RAPID: Understanding the Effects of Glycosylation on Spike Vulnerabilities and the Host Range of SARS-CoV-2
OpenAlex ID: W3091984950