COVID19 - Computational Chemists Meet the Moment
Year: 2020
Type: editorial
Abstract: An extraordinary, unexpected set of circumstances brought scientists together to try to fight the COVID19 pandemic.As part of this response, since early 2020, numerous computational chemists and biophysicists have pivoted their efforts to try to gain insight into the inner workings and mechanisms of the molecules of the SARS-CoV-2 virus, and host cell proteins involved in infection and disease, as well as searching for small molecules with which they may interact.
Authors: Adrian
J. Mulholland, Rommie E. Amaro
Institutions: University of Bristol, University of California San Diego
Language: English
Subfield: Infectious Diseases
Field: Medicine
Domain: Health Sciences
Open Access status: green
Awards: 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, CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface, CCP-BioSim: Biomolecular simulation at the life sciences interface, G4799187780, 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, Multiscale Ensemble Computing for Modelling Biological Catalysts, Computational biochemistry: predictive modelling for biology and medicine, The UK High-End Computing Consortium for Biomolecular Simulation
OpenAlex ID: W3117415732