List of works - Qin Xu

An unexpected dynamic binding mode between coagulation factor X and Rivaroxaban reveals importance of flexibility in drug binding

scientific article published on 23 June 2019

Catalytic role of proton transfers in the formation of a tetrahedral adduct in a serine carboxyl peptidase

scientific article published on 01 August 2006

Clarification of the mechanism of acylation reaction and origin of substrate specificity of the serine-carboxyl peptidase sedolisin through QM/MM free energy simulations

scientific article

Destabilization of Alzheimer's Aβ42 Protofibrils with a Novel Drug Candidate wgx-50 by Molecular Dynamics Simulations

scientific article published on 21 May 2015

Energy triplets for writing epigenetic marks: insights from QM/MM free-energy simulations of protein lysine methyltransferases

scientific article published in November 2009

Improved Prediction of Michaelis Constants in CYP450-Mediated Reactions by Resilient Back Propagation Algorithm

scientific article published on 01 January 2016

Improved feature-based prediction of SNPs in human cytochrome P450 enzymes.

scientific article published on 21 March 2015

Introduction to structural bioinformatics

scientific article published on 01 January 2015

Molecular dynamics simulation studies of the wild type and E92Q/N155H mutant of Elvitegravir-resistance HIV-1 integrase.

scientific article published on 6 November 2014

Origin of tight binding of a near-perfect transition-state analogue by cytidine deaminase: implications for enzyme catalysis

scientific article published in March 2005

Passive Transmembrane Permeation Mechanisms of Monovalent Ions Explored by Molecular Dynamics Simulations.

scientific article published on 6 September 2016

QM/MM free energy simulations of salicylic acid methyltransferase: effects of stabilization of TS-like structures on substrate specificity

scientific article published on 17 December 2010

Stabilization of a transition-state analogue at the active site of yeast cytosine deaminase: importance of proton transfers

scientific article published on 17 May 2007

Structural basis for the action of xyloglucan endotransglycosylases/hydrolases: insights from homology modeling.

scientific article published in May 2010

The Disulfide Bond between Cys22 and Cys27 in the Protease Domain Modulate Clotting Activity of Coagulation Factor X

scientific article published on 27 March 2019

The QM/MM molecular dynamics and free energy simulations of the acylation reaction catalyzed by the serine-carboxyl peptidase kumamolisin-As

scientific article published on 28 February 2007

The dynamic binding of cholesterol to the multiple sites of C99: as revealed by coarse-grained and all-atom simulations.

scientific article published on 19 January 2017

The importance of dynamics in substrate-assisted catalysis and specificity

scientific article published on May 2006

Theoretical Studies of Intracellular Concentration of Micro-organisms' Metabolites.

scientific article published on 22 August 2017

Thermostability Mechanism for the Hyperthermophilicity of Extremophile Cellulase TmCel12A: Implied from Molecular Dynamics Simulation

scientific article published on 6 July 2016

Understanding the mechanism of deacylation reaction catalyzed by the serine carboxyl peptidase kumamolisin-As: insights from QM/MM free energy simulations

scientific article published on August 2010

X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and quantum mechanical/molecular mechanical study of Hg2+ transfer between the C-terminal and buried catalytic site cysteine pairs