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List of works by Xiangyu Jia

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

scientific article published on 18 October 2018

Accessing the applicability of polarized protein-specific charge in linear interaction energy analysis

scientific article published on 5 February 2014

An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins

scientific article published in December 2013

Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent ⬇️

scientific article published on February 10, 2013

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

scientific article published on 5 January 2016

Efficient Computation of Free Energy Surfaces of Diels⁻Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level

scientific article published on 28 September 2018

Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level

scientific article published on 21 September 2017

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

scientific article

Solvation Free Energy Calculation Using a Fixed-Charge Model: Implicit and Explicit Treatments of the Polarization Effect

scientific article published on 24 January 2019

Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy

scientific article published on 21 August 2019

The F130L mutation in streptavidin reduces its binding affinity to biotin through electronic polarization effect.

scientific article published on 2 September 2013

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