Publications by authors named "Fu-Kit Sheong"

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Navigating the Electronic Grand Potential Surface with Analytical Nuclear Derivatives of Grand-Canonical Density-Functional Theory.
Yichi Zhang, Ka Lok Chan, Fu Kit Sheong

J Chem Theory Comput· September 2025

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Linking DNA-packing density distribution and TAD boundary locations.
Luming Meng, Fu Kit Sheong, Qiong Luo

Proc Natl Acad Sci U S A· March 2025

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Natural Fragment Bond Orbital Method for Interfragment Bonding Interaction Analysis.
Yichi Zhang, Fu Kit Sheong, Zhenyang Lin

J Am Chem Soc· December 2024

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Fragment Aligned Molecular Orbital Analysis: An Innovative Tool for Analyzing Atypical Chemical Bonding.
Fu Kit Sheong, Jing-Xuan Zhang, Zhenyang Lin

J Chem Theory Comput· August 2024

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Marriage of High-Throughput Gradient Surface Generation With Statistical Learning for the Rational Design of Functionalized Biomaterials.
Zhou Fang, Meng Zhang, Huaiming Wang, Junjian Chen, Haipeng Yuan, Fu Kit Sheong

Adv Mater· December 2023

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Reactivity of Unsupported Transition Metal-Aluminyl Complexes: A Nucleophilic TM-Al Bond.
Xueying Guo, Tilong Yang, Yichi Zhang, Fu Kit Sheong, Zhenyang Lin

Inorg Chem· July 2022

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Elucidation of the key role of Pt···Pt interactions in the directional self-assembly of platinum(II) complexes.
Xiaoyan Zheng, Michael Ho-Yeung Chan, Alan Kwun-Wa Chan, Siqin Cao, Maggie Ng, Fu Kit Sheong

Proc Natl Acad Sci U S A· March 2022

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RPnet: a reverse-projection-based neural network for coarse-graining metastable conformational states for protein dynamics.
Hanlin Gu, Wei Wang, Siqin Cao, Ilona Christy Unarta, Yuan Yao, Fu Kit Sheong

Phys Chem Chem Phys· January 2022

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Accurate Analysis of Anisotropic Carrier Mobility and Structure-property Relationships in Organic BOXD Crystalline Materials.
Shi-Ping Wang, Yu Wang, Fang-Yi Chen, Hai-Tao Wang, Fu-Kit Sheong

Front Chem· November 2021

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Microsecond timescale MD simulations at the transition state of HMGR predict remote allosteric residues.
Taylor R Quinn, Calvin N Steussy, Brandon E Haines, Jinping Lei, Wei Wang, Fu Kit Sheong

Chem Sci· April 2021

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Superatomic Ligand-Field Splitting in Ligated Gold Nanoclusters.
Jing-Xuan Zhang, Fu Kit Sheong, Zhenyang Lin

Inorg Chem· July 2020

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Principal interacting spin orbital: understanding the fragment interactions in open-shell systems.
Fu Kit Sheong, Jing-Xuan Zhang, Zhenyang Lin

Phys Chem Chem Phys· May 2020

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Inter-ligand delocalisations in transition metal complexes containing multiple non-innocent ligands.
Ho Chuen Wan, Jing-Xuan Zhang, Chung Sum Leung, Fu Kit Sheong, Zhenyang Lin

Dalton Trans· October 2019

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A deep learning framework to predict binding preference of RNA constituents on protein surface.
Jordy Homing Lam, Yu Li, Lizhe Zhu, Ramzan Umarov, Hanlun Jiang, Fu Kit Sheong

Nat Commun· October 2019

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Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed-Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems.
FuKit Sheong, Jing-Xuan Zhang, Zhenyang Lin

J Comput Chem· April 2019

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Remote Bonding in Clusters [PdGeR]: Modular Bonding Model for Large Clusters via Principal Interacting Orbital Analysis.
Jing-Xuan Zhang, Fu Kit Sheong, Zhenyang Lin

Inorg Chem· March 2019

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TAPS: A traveling-salesman based automated path searching method for functional conformational changes of biological macromolecules.
Lizhe Zhu, Fu Kit Sheong, Siqin Cao, Song Liu, Ilona C Unarta

J Chem Phys· March 2019

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Intrinsic Cleavage of RNA Polymerase II Adopts a Nucleobase-independent Mechanism Assisted by Transcript Phosphate.
Carmen Ka Man Tse, Jun Xu, Liang Xu, Fu Kit Sheong, Shenglong Wang

Nat Energy· March 2019

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An efficient Bayesian kinetic lumping algorithm to identify metastable conformational states via Gibbs sampling.
Wei Wang, Tong Liang, Fu Kit Sheong, Xiaodan Fan, Xuhui Huang

J Chem Phys· August 2018

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Unravelling Chemical Interactions with Principal Interacting Orbital Analysis.
Jing-Xuan Zhang, Fu Kit Sheong, Zhenyang Lin

Chemistry· July 2018

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Isolation and enantiostability of the B-chiral bis(salicylato)borate anions [B (Sal)] and [B (Sal)].
Lawrence W-Y Wong, Alex S-F Au Yeung, Gemma S-S Tam, Jack W-H Kan, Herman H-Y Sung, Fu Kit Sheong

RSC Adv· January 2018

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Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems.
Luming Meng, Fu Kit Sheong, Xiangze Zeng, Lizhe Zhu, Xuhui Huang

J Chem Phys· July 2017

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Structure and bonding of [PdSn]: an interesting example of the mutual delocalisation phenomenon.
Fu Kit Sheong, Wen-Jie Chen, Jing-Xuan Zhang, Yang Li, Zhenyang Lin

Dalton Trans· February 2017

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Adaptive partitioning by local density-peaks: An efficient density-based clustering algorithm for analyzing molecular dynamics trajectories.
Song Liu, Lizhe Zhu, Fu Kit Sheong, Wei Wang, Xuhui Huang

J Comput Chem· January 2017

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An [Au] Approach to the Study of Gold Nanoclusters.
Fu Kit Sheong, Jing-Xuan Zhang, Zhenyang Lin

Inorg Chem· November 2016

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