TY - JOUR
T1 - Method and Implementation of Projected Hybrid Orbitals for Treating Multiple Covalent Bonds in Combined QM/MM Calculations
AU - Zhao, Ruoqi
AU - Wang, Yingjie
AU - Gao, Jiali
AU - Zhang, Jun
N1 - Publisher Copyright:
© 2024 American Chemical Society.
PY - 2024/12/10
Y1 - 2024/12/10
N2 - The projected hybrid orbital (PHO) method for treatment of multiple boundary atoms introduces a novel solution for handling the covalent connection between quantum mechanical (QM) and molecular mechanical (MM) regions in QM/MM calculations. By projecting the QM basis, typically adequately large for computational accuracy, onto a secondary minimal basis set on the boundary atom, it preserves electronic interactions between the two regions without system-specific parameters. Applicable in both ab initio wave function theory and density functional theory, PHO has been shown to maintain structural and electronic integrity across various systems. It offers key advantages over traditional QM/MM methods, such as avoiding modification of MM charge distribution and energy corrections, while being flexible for biochemical systems and potentially broader QM/QM embedding frameworks.
AB - The projected hybrid orbital (PHO) method for treatment of multiple boundary atoms introduces a novel solution for handling the covalent connection between quantum mechanical (QM) and molecular mechanical (MM) regions in QM/MM calculations. By projecting the QM basis, typically adequately large for computational accuracy, onto a secondary minimal basis set on the boundary atom, it preserves electronic interactions between the two regions without system-specific parameters. Applicable in both ab initio wave function theory and density functional theory, PHO has been shown to maintain structural and electronic integrity across various systems. It offers key advantages over traditional QM/MM methods, such as avoiding modification of MM charge distribution and energy corrections, while being flexible for biochemical systems and potentially broader QM/QM embedding frameworks.
UR - http://www.scopus.com/inward/record.url?scp=85211319271&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85211319271&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.4c01326
DO - 10.1021/acs.jctc.4c01326
M3 - Article
C2 - 39589229
AN - SCOPUS:85211319271
SN - 1549-9618
VL - 20
SP - 10574
EP - 10587
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 23
ER -