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

Author:

Vennelakanti VyshnaviORCID,Nazemi Azadeh,Mehmood Rimsha,Steeves Adam H.ORCID,Kulik Heather J.ORCID

Publisher

Elsevier BV

Subject

Molecular Biology,Structural Biology

Reference100 articles.

1. TeraChem: a graphical processing unit-accelerated electronic structure package for large-scale ab initio molecular dynamics;Seritan;Wiley Interdiscip Rev: Comput Mol Sci,2021

2. Toward accurate QM/MM reaction barriers with large QM regions using domain based pair natural orbital coupled cluster theory;Bistoni;J Chem Theor Comput,2018

3. Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional;Gundelach;Phys Chem Chem Phys,2021

4. Highly efficient resolution-of-identity density functional theory calculations on central and graphics processing units;Kussmann;J Chem Theor Comput,2021

5. Ab initio quantum chemistry for protein structures;Kulik;J Phys Chem B,2012

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