Lista de obras - Xiaoliang Pan - Dominio Público Uruguay

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2011

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

artículo científico publicado en 2015

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

artículo científico publicado en 2019

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

artículo científico publicado en 2021

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

artículo científico publicado el 2 de enero de 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 2011

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

artículo científico publicado en 2018

Stereoelectronic control in regioselective carbohydrate protection

artículo científico publicado en 2012

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

artículo científico publicado en 2009

Lista de obras de 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Stereoelectronic control in regioselective carbohydrate protection

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