Dalian Institute of Chemical Physics Han / HBUILD facility / Minnesota Supercomputing Institute / Dalian Institute of Chemical Physics Wong / Dalian Institute / Smith Hall / University of Minnesota / generated using the HBUILD facility / / /
IndustryTerm
active site / energy minimization / metal-binding site / metal ion / biological systems / interaction energy / temperature algorithm / potential energy / carboxylate / level quantum chemical calculations / /
Organization
Chemistry and Minnesota Supercomputing Institute / Chinese Academy of Sciences / Center for Computational Chemistry Gao / Department of Chemistry / Dalian Institute of Chemical Physics Han / Dalian Institute of Chemical Physics / University of Minnesota / Dalian Institute of Chemical Physics Wong / /
Person
Emilia L. Wu / / /
Position
CORRESPONDING AUTHOR / TITLE RUNNING HEAD / /
Product
Combined Quantum Mechanical / /
ProvinceOrState
Minnesota / /
PublishedMedium
The Journal of Physical Chemistry A / /
Technology
X-ray / Computational Chemistry / ATM / dielectric / drug design / Simulation / temperature algorithm / /
Submitted to The Journal of Physical Chemistry Determination of the Structure Form of the Fourth Ligand of Zinc in Acutolysin A using Combined Quantum Mechanical and Molecular Mechanical Simulation