Yanzi Zhou

State Key Laboratory Of Coordination Chemistry, Key Laboratory Of Mesoscopic Chemistry
Nanjing, 210023, China

Last Updated: 09/26/2026

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Found 23 publications

Enhancing Machine-Learned Electrostatic Models with Linear Response Theory for Multiscale Simulations in Enzymes.

Enhancing Machine-Learned Electrostatic Models with Linear Response Theory for Multiscale Simulations in Enzymes.

Journal: Journal of chemical theory and computation

Published: August 31, 2026

A Dual-Focus Workflow for Simultaneously Engineering High Thermostability of Aldo-Keto Reductase for the Degradation of 3-Keto-Deoxynivalenol.

A Dual-Focus Workflow for Simultaneously Engineering High Thermostability of Aldo-Keto Reductase for the Degradation of 3-Keto-Deoxynivalenol.

Journal: Journal of agricultural and food chemistry

Published: May 28, 2026

Hybrid ML/MM Simulations for Computational Enzymology: Recent Advances and Challenges.

Hybrid ML/MM Simulations for Computational Enzymology: Recent Advances and Challenges.

Journal: The journal of physical chemistry letters

Published: May 16, 2026

QM/MM-MD Studies on the Degradation Mechanism and Size Effect of PET by PETase.

QM/MM-MD Studies on the Degradation Mechanism and Size Effect of PET by PETase.

Journal: The journal of physical chemistry. B

Published: May 22, 2025

Modeling Enzyme Reaction and Mutation by Direct Machine Learning/Molecular Mechanics Simulations.

Modeling Enzyme Reaction and Mutation by Direct Machine Learning/Molecular Mechanics Simulations.

Journal: Journal of chemical theory and computation

Published: April 24, 2025

Full quantum calculations of the line shape for H2O perturbed by Ar at temperatures from 20 to 300 K.

Full quantum calculations of the line shape for H2O perturbed by Ar at temperatures from 20 to 300 K.

Journal: The Journal of chemical physics

Published: April 28, 2024

A New Full-Dimensional Ab Initio Intermolecular Potential Energy Surface and Rovibrational Energies of the H2O-H2 Complex.

A New Full-Dimensional Ab Initio Intermolecular Potential Energy Surface and Rovibrational Energies of the H2O-H2 Complex.

Journal: The journal of physical chemistry. A

Published: December 18, 2023

Full quantum scattering calculations of the line-shape parameters for the P and R branches of HF perturbed by Ar.

Full quantum scattering calculations of the line-shape parameters for the P and R branches of HF perturbed by Ar.

Journal: The Journal of chemical physics

Published: August 01, 2023

Computational investigation on the binding modes of PET polymer to PETase.

Computational investigation on the binding modes of PET polymer to PETase.

Journal: Journal of biomolecular structure & dynamics

Published: July 28, 2023

Accelerated Quantum Mechanics/Molecular Mechanics Simulations via Neural Networks Incorporated with Mechanical Embedding Scheme.

Accelerated Quantum Mechanics/Molecular Mechanics Simulations via Neural Networks Incorporated with Mechanical Embedding Scheme.

Journal: Journal of chemical theory and computation

Published: February 01, 2023

Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar.

Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar.

Journal: The Journal of chemical physics

Published: December 22, 2022

A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC-HF and OC-DF.

A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC-HF and OC-DF.

Journal: The Journal of chemical physics

Published: September 02, 2021

Showing 1-12 of 23

Last Updated: 09/26/2026