Qiaole He
Overview
Explore the profile of Qiaole He including associated specialties, affiliations and a list of published articles.
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6
Citations
54
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0
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Recent Articles
1.
Sun Z, He Q, Gong Z, Kalhor P, Huai Z, Liu Z
Molecules
. 2023 Apr;
28(7).
PMID: 37049887
Atomic-level understanding of the dynamic feature of host-guest interactions remains a central challenge in supramolecular chemistry. The remarkable guest binding behavior of the Cucurbiturils family of supramolecular containers makes them...
2.
Sun Z, He Q
Phys Chem Chem Phys
. 2022 Mar;
24(15):8800-8819.
PMID: 35352744
The combination of free energy simulations in the alchemical and configurational spaces provides a feasible route to access the thermodynamic profiles under a computationally demanding target Hamiltonian. Normally, due to...
3.
Sun Z, Huai Z, He Q, Liu Z
J Chem Inf Model
. 2021 Nov;
61(12):6107-6134.
PMID: 34818004
Describing, understanding, and designing complex interaction networks within macromolecular systems remain challenging in modern chemical research. Host-guest systems, despite their relative simplicity in both the structural feature and interaction patterns,...
4.
SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations
Sun Z, He Q, Li X, Zhu Z
J Comput Aided Mol Des
. 2020 Jan;
34(5):589-600.
PMID: 31974852
Host-guest binding is a challenging problem in computer simulation. The prediction of binding affinities between hosts and guests is an important part of the statistical assessment of the modeling of...
5.
Sun Z, Wang X, Zhang J, He Q
Phys Chem Chem Phys
. 2019 Jun;
21(27):14923-14940.
PMID: 31233058
Base flipping is widely observed in a number of important biological processes. The genetic codes deposited inside the DNA duplex become accessible to external agents upon base flipping. The sulfur...
6.
Wang X, He Q, Sun Z
Phys Chem Chem Phys
. 2019 Mar;
21(12):6672-6688.
PMID: 30855611
Construction of free energy landscapes at the quantum mechanics (QM) level is computationally demanding. As shown in previous studies, by employing an indirect scheme (i.e. constructing a thermodynamic cycle connecting...