List of works - Xiaoliang Pan

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

scientific article published on 18 February 2021

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

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

scientific article published on 11 September 2019

Accelerating <i>Ab Initio</i> Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian

scientific article published in 2022

Conformational Heterogeneity in the Michaelis Complex of Lactate Dehydrogenase: An Analysis of Vibrational Spectroscopy Using Markov and Hidden Markov Models ⬇️

scientific article published on 27 June 2016

Controlling the Cleavage of Carbon-Carbon Bonds To Generate α,α-Difluorobenzyl Carbanions for the Construction of Difluoromethylbenzenes

scientific article published on 06 September 2019

Efficient sunlight-driven dehydrogenative coupling of methane to ethane over a Zn(+)-modified zeolite

scientific article published on 14 July 2011

Elucidation of the methyl transfer mechanism catalyzed by chalcone O-methyltransferase: a density functional study

scientific article published on 03 August 2011

Free energy surface of the Michaelis complex of lactate dehydrogenase: a network analysis of microsecond simulations

scientific article published on 15 April 2015

Integrating a generalized data analysis workflow with the Single-probe mass spectrometry experiment for single cell metabolomics

scientific article published on 11 March 2019

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

scientific article published on 01 September 2021

Mechanism of the Glycosylation Step Catalyzed by Human α-Galactosidase: A QM/MM Metadynamics Study ⬇️

scientific article published on January 2, 2013

QM/MM study on the catalytic mechanism of heme-containing aliphatic aldoxime dehydratase

scientific article published on 03 May 2012

Quantum mechanical/molecular mechanical molecular dynamics and free energy simulations of the thiopurine S-methyltransferase reaction with 6-mercaptopurine.

scientific article published on 26 May 2011

Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations

scientific article published on 29 September 2018

Stereoelectronic control in regioselective carbohydrate protection

scientific article published on 24 January 2012

Unambiguous observation of electron transfer from a zeolite framework to organic molecules

scientific article published on 01 January 2009

List of works by Xiaoliang Pan