Ye Mei - Dissemin

All papers authored by Ye Mei

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2021 Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li

, Xiaoliang Pan

, Yan Mo

, Yihan Shao

, Lu Wang

, Ye Mei

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

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Xiaoliang Pan

, Junjie Yang, Richard Van, Evgeny Epifanovsky, Junming Ho

, Jing Huang

, Jingzhi Pu

, Ye Mei

, Kwangho Nam

, Yihan Shao

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

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Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo

, Wenxin Hu, Jun Zheng, Xiaoliang Pan

, Yihan Shao

, Ye Mei

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM

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2020 Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo

, Jun Zheng, Xiaoliang Pan

, Yihan Shao

, Ye Mei

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States

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2019 Xiaoliang Pan

, Pengfei Li, Jingzhi Pu, Ye Mei

, Yihan Shao

, Junming Ho

Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching

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2018 Pengfei Li, Xiangyu Jia

, Xiaoliang Pan

, Yihan Shao

, Ye Mei

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation

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2017 Ya Gao

, Chaomin Zhang, John Z. H. Zhang, Ye Mei

Evaluation of the Coupled Two-Dimensional Main Chain Torsional Potential in Modeling Intrinsically Disordered Proteins

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This paper is available in a repository.

Jing Huang, Ye Mei

, Gerhard König, Andrew C. Simmonett, Frank C. Pickard

, Qin Wu

, Lee-Ping Wang

, Alexander D. MacKerell

, Bernard R. Brooks, Yihan Shao

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

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This paper is made freely available by the publisher.

Wei Liu, Xiangyu Jia

, Meiting Wang, Pengfei Li, Xiaohui Wang, Wenxin Hu, Jun Zheng, Ye Mei

Calculations of the absolute binding free energies for Ralstonia solanacearum lectins bound with methyl-α-l-fucoside at molecular mechanical and quantum mechanical/molecular mechanical levels

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2016 Juan Zeng, Yongxiu Li, John Z. H. Zhang, Ye Mei

Examination of the quality of various force fields and solvation models for the equilibrium simulations of GA88 and GB88

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Fengjiao Liu, John Z. H. Zhang, Ye Mei

The origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations

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Fengjiao Liu, Zhongyue Yang, Ye Mei

, K. N. Houk

QM/QM′ Direct Molecular Dynamics of Water-Accelerated Diels–Alder Reaction

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Xiangyu Jia

, Meiting Wang, Yihan Shao, Gerhard König, Bernard R. Brooks, John Z. H. Zhang, Ye Mei

Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

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2015 Gerhard König, Ye Mei

, Frank C. Pickard

, Andrew C. Simmonett, Benjamin T. Miller, John M. Herbert

, H. Lee Woodcock, Bernard R. Brooks, Yihan Shao

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

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Xiangyu Jia

, Ye Mei

, John Z. H. Zhang, Yan Mo

Hybrid QM/MM study of FMO complex with polarized protein-specific charge

Download from dx.doi.org

Ya Gao, Yongxiu Li, Lirong Mou, Bingbing Lin, John Z. H. Zhang, Ye Mei

Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential

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Ye Mei

, Andrew C. Simmonett, Frank C. Pickard

, Robert A. DiStasio, Bernard R. Brooks, Yihan Shao

Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

Download from itcs.ecnu.edu.cn

Ya Gao, Yongxiu Li, Lirong Mou, Wenxin Hu, Jun Zheng, John Z. H. Zhang, Ye Mei

Coupled Two-Dimensional Main-Chain Torsional Potential for Protein Dynamics II: Performance and Validation

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2014 Li L. Duan, Ya Gao, Chang G. Ji, Ye Mei

, Qing G. Zhang, Bo Tang, John Z. H. Zhang

Energetics of protein backbone hydrogen bonds and their local electrostatic environment

Download from www.researchgate.net

Alexander J. Sodt, Ye Mei

, Gerhard Koenig, Gerhard König, Peng Tao, Ryan P. Steele, Bernard R. Brooks, Yihan Shao

Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

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All papers authored by Ye Mei