Work

Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins

Year: 2021

Type: review

Source: Current Opinion in Structural Biology

DOI: 10.1016/j.sbi.2021.07.004

Authors: Vyshnavi Vennelakanti, Azadeh Nazemi, Rimsha Mehmood, Adam H. Steeves, Heather J. Kulik

Institution: Massachusetts Institute of Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funders: National Science Foundation, Burroughs Wellcome Fund, Exxon Mobil Corporation, Division of Chemical, Bioengineering, Environmental, and Transport Systems

Awards: G1996370106, G2710044317, CAREER: Revealing spin-state-dependent reactivity in open-shell single atom catalysts with systematically-improvable computational tools, G755525621, Enabling high-throughput computational discovery of stable and active single-site oxidation catalysts

OpenAlex ID: W3165082856

FWCI: 1.074

Cites: 101

Cited by: 96

Related to: 10