Kaifang Huang

发表

Entropic effect and residue specific entropic contribution to the cooperativity in streptavidin-biotin binding.

J. H. Zhang, Y. Cong, Yuchen Li, 2020, Nanoscale.

Improving the performance of the MM/PBSA and MM/GBSA methods in recognizing the native structure of the Bcl-2 family using the interaction entropy method.

Susu Zhong, Lili Duan, Kaifang Huang, 2020, Physical chemistry chemical physics : PCCP.

Alanine scanning combined with interaction entropy studying the differences of binding mechanism on HIV-1 and HIV-2 proteases with inhibitor

J. H. Zhang, Y. Cong, Lili Duan, 2020, Journal of biomolecular structure & dynamics.

Study on the Amyloid Aβ42 with Accelerated Molecular Dynamics Simulations

Susu Zhong, Hao Li, Lili Duan, 2019, Communications in Theoretical Physics.

Drug-resistance mechanisms of three mutations in anaplastic lymphoma kinase against two inhibitors based on MM/PBSA combined with interaction entropy.

J. H. Zhang, Y. Cong, Susu Zhong, 2019, Physical chemistry chemical physics : PCCP.

An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein-ligand binding affinity.

J. H. Zhang, Y. Cong, Susu Zhong, 2020, Nanoscale.

Metal‐Templated Asymmetric Catalysis: (Z)‐1‐Bromo‐1‐Nitrostyrenes as Versatile Substrates for Friedel–Crafts Alkylation of Indoles

E. Meggers, L. Gong, Q. Ma, 2016 .

Metal-Templated Design: Enantioselective Hydrogen-Bond-Driven Catalysis Requiring Only Parts-per-Million Catalyst Loading.

O. Wiest, E. Meggers, Xiulan Xie, 2016, Journal of the American Chemical Society.

Computational analysis of binding free energies, hotspots and the binding mechanism of Bcl-xL/Bcl-2 binding to Bad/Bax.

J. H. Zhang, Y. Cong, Lili Duan, 2021, Physical chemistry chemical physics : PCCP.

nhibition mechanism and hot-spot prediction of nine potential drugs for SARS-CoV-2 Mpro by large-scale molecular dynamic simulations combined with accurate binding free energy calculations.

J. H. Zhang, Y. Cong, Lili Duan, 2021, Nanoscale.

Investigating effects of bridging water on the binding of neuraminidase−ligands using computational alanine scanning combined with interaction entropy method

J. H. Zhang, Y. Cong, Lili Duan, 2021 .

Binding Mechanism of Thrombin-Ligand Systems Investigated by Polarized Protein-Specific Charge Force Field and Interaction Entropy Method.

Yuchen Li, Susu Zhong, Lili Duan, 2019, The journal of physical chemistry. B.