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List of works by Xin Li

A theoretical study on the nature of on- and off-states of reversibly photoswitching fluorescent protein Dronpa: absorption, emission, protonation, and Raman.

scientific article published in January 2010

Comparative reactivity of ferric-superoxo and ferryl-oxo species in heme and non-heme complexes

scientific article published on 21 November 2011

Competitive mechanistic pathways for green-to-red photoconversion in the fluorescent protein Kaede: a computational study.

scientific article published on 17 November 2010

Computational Prediction of Excited-State Carbon Tunneling in the Two Steps of Triplet Zimmerman Di-π-Methane Rearrangement

scientific article

DFT study of the mechanisms of in water Au(I)-catalyzed tandem [3,3]-rearrangement/Nazarov reaction/[1,2]-hydrogen shift of enynyl acetates: a proton-transport catalysis strategy in the water-catalyzed [1,2]-hydrogen shift.

scientific article published on 21 November 2007

Density functional theory study on a missing piece in understanding of heme chemistry: the reaction mechanism for indoleamine 2,3-dioxygenase and tryptophan 2,3-dioxygenase

scientific article

Hydration of Li+ -ion in atom-bond electronegativity equalization method-7P water: a molecular dynamics simulation study

scientific article published on 01 February 2005

Ion solvation in water from molecular dynamics simulation with the ABEEM/MM force field

scientific article published on 01 April 2005

Large-Scale Domain Conformational Change Is Coupled to the Activation of the Co–C Bond in the B12-Dependent Enzyme Ornithine 4,5-Aminomutase: A Computational Study

scientific article published on 19 January 2012

Multiscale Quantum Refinement Approaches for Metalloproteins

scientific article published on 25 May 2021

ONIOM study on a missing piece in our understanding of heme chemistry: bacterial tryptophan 2,3-dioxygenase with dual oxidants.

scientific article published on September 2010

Photodynamics of All-trans Retinal Protonated Schiff Base in Bacteriorhodopsin and Methanol Solution

scientific article published on 16 August 2011

Study of lithium cation in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics

scientific article published on 01 May 2005

Zinc-homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies

scientific article published on 11 August 2011

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