Yaoquan Tu

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Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol

Yaoquan Tu, A. Laaksonen, 2005 .

More Stable, More Estrogenic: The SERM-ERα LBD Complex

Yaoquan Tu, Li Gao, L. Eriksson, 2011 .

Towards Fast and Reliable Quantum Chemical Modelling of Macromolecules

Yaoquan Tu, A. Laaksonen, 2006 .

Molecular switches of the κ opioid receptor triggered by 6′-GNTI and 5′-GNTI

Weihua Li, Guixia Liu, Yun Tang, 2016, Scientific Reports.

Residues remote from the binding pocket control the antagonist selectivity towards the corticotropin-releasing factor receptor-1

Yaoquan Tu, Hans Ågren, Xianqiang Sun, 2015, Scientific Reports.

Defect-assisted Loading and Docking Conformations of Pharmaceuticals in Metal-Organic Frameworks.

Yiran Wang, Yaoquan Tu, Zhengzhong Kang, 2021, Angewandte Chemie.

Characterization of the binding mode of the PET tracer [18F]ASEM to a chimera structure of the α7 nicotinic acetylcholine receptor

H. Ågren, B. Långström, C. Halldin, 2017 .

Effects of Graphene Nanopore Geometry on DNA Sequencing.

H. Ågren, Yaoquan Tu, Lijun Liang, 2014, The journal of physical chemistry letters.

Structure-based ensemble-QSAR model: a novel approach to the study of the EGFR tyrosine kinase and its inhibitors

Guixia Liu, Yun Tang, Lei Chen, 2013, Acta Pharmacologica Sinica.

Cholesterol-directed nanoparticle assemblies based on single amino acid peptide mutations activate cellular uptake and decrease tumor volume† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02616a Click here for additional data file.

Yaoquan Tu, M. Landry, Junchen Wu, 2017, Chemical science.

Duet of Acetate and Water at the Defects of Metal-Organic Frameworks.

Yaoquan Tu, Zhengzhong Kang, Qi Wang, 2019, Nano letters.

Modification of the anticancer drug tamoxifen to avoid CYP2D6 polymorphism

H. Ågren, Yaoquan Tu, Li Gao, 2013 .

Effects of laser irradiation on the structure and optical properties of ZnO thin films

Yaoquan Tu, A. Laaksonen, Hui Lu, 2010 .

Organelle-Specific Triggered Release of Immunostimulatory Oligonucleotides from Intrinsically Coordinated DNA-Metal-Organic Frameworks with Soluble Exoskeleton.

C. Fan, Yaoquan Tu, D. Ling, 2017, Journal of the American Chemical Society.

Modeling of Non-linear Optic Properties of Guest-Host Systems

Yaoquan Tu, Hans Ågren, H. Ågren, 2006 .

Microsecond Molecular Dynamics Simulations Provide Insight into the Allosteric Mechanism of the Gs Protein Uncoupling from the β2 Adrenergic Receptor.

H. Ågren, Yaoquan Tu, Xianqiang Sun, 2014, Journal of Physical Chemistry B.

Development of 11C-Labeled ASEM Analogues for the Detection of Neuronal Nicotinic Acetylcholine Receptors (α7-nAChR)

A. Nordberg, B. Långström, C. Halldin, 2022, ACS chemical neuroscience.

Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations

H. Ågren, Yaoquan Tu, C. Leck, 2010 .

Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study.

H. Ågren, H. Tian, Yaoquan Tu, 2010, Physical chemistry chemical physics : PCCP.

Discovery of Highly Potent Pinanamine-Based Inhibitors against Amantadine- and Oseltamivir-Resistant Influenza A Viruses.

Chunlong Ma, Jun Wang, Zi-feng Yang, 2018, Journal of medicinal chemistry.

Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P3 with the pleckstrin homology domain of an oomycete cellulose synthase

Yaoquan Tu, V. Bulone, Guanglin Kuang, 2016, Scientific Reports.

Molecular dynamics simulations reveal the assembly mechanism of polysaccharides in marine aerosols.

H. Ågren, Yaoquan Tu, C. Leck, 2014, Physical chemistry chemical physics : PCCP.

Activity of Antimicrobial Peptides Decreases with Increased Cell Membrane Crossing Free Energy Cost

Yaoquan Tu, Xiaomin Zhu, M. Landry, 2018, bioRxiv.

Mechanistic insights into peptide and ligand binding of the ATAD2-bromodomain via atomistic simulations disclosing a role of induced fit and conformational selection.

Yaoquan Tu, Guanglin Kuang, Yang Zhou, 2018, Physical chemistry chemical physics : PCCP.

Binding modes of prothrombin cleavage site sequences to the factor Xa catalytic triad: Insights from atomistic simulations

Yaoquan Tu, Jia-chen Li, Qi Wang, 2022, Computational and structural biotechnology journal.

Mechanistic Studies on the Stereoselectivity of FFAR1 Modulators

Guixia Liu, Yun Tang, Yaoquan Tu, 2022, J. Chem. Inf. Model..

A combined computational and experimental approach predicts thrombin adsorption to zeolites.

Yaoquan Tu, Zhengzhong Kang, Yingchun Liu, 2022, Colloids and surfaces. B, Biointerfaces.

A new relativistic Hartree–Fock calculation scheme and its application to the evaluation of fine-structure intervals for nd (n = 3–40) series of sodium

Meng Zhang, Yaoquan Tu, Liming He, 2011 .

Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition of Cytochrome P450 3A4

Yaoquan Tu, Junhao Li, G. Baryshnikov, 2022, J. Chem. Inf. Model..

A supramolecular photoswitch constructed by intermolecular hydrogen bond between BTEPy and TTF–COOH

H. Ågren, H. Tian, Yaoquan Tu, 2008 .

Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters.

Yaoquan Tu, Hans Ågren, Xin Li, 2012, The journal of physical chemistry. B.

Core electron chemical shifts of hydrogen-bonded structures

H. Ågren, Yaoquan Tu, O. Vahtras, 2009 .

Computational Insight Into Vitamin K1 ω-Hydroxylation by Cytochrome P450 4F2

Weihua Li, Guixia Liu, Yun Tang, 2018, Front. Pharmacol..

The adsorption of xyloglucan on cellulose: effects of explicit water and side chain variation.

H. Ågren, H. Brumer, Yaoquan Tu, 2011, Carbohydrate research.

Molecular mechanisms for the adhesion of chitin and chitosan to montmorillonite clay

H. Ågren, Yaoquan Tu, J. Wohlert, 2015 .

Combined Hartree–Fock quantum mechanical and molecular mechanical molecular dynamics simulations of water at ambient and supercritical conditions

Yaoquan Tu, A. Laaksonen, 2000 .

The electronic properties of water molecules in water clusters and liquid water

Yaoquan Tu, A. Laaksonen, 2000 .

Computational studies of DNA sequencing with solid-state nanopores: key issues and future prospects

Qi Wang, Yaoquan Tu, Hans Ågren, 2014, Front. Chem..

On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water

Aatto Laaksonen, Yaoquan Tu, Yaoquan Tu, 1999 .

On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces

Yaoquan Tu, Hans Ågren, Xin Li, 2010 .

A molecular dynamics study of the thermal response of crystalline cellulose Iβ

H. Ågren, Yaoquan Tu, V. Bulone, 2011 .

Theoretical study of the binding profile of an allosteric modulator NS-1738 with a chimera structure of the α7 nicotinic acetylcholine receptor.

H. Ågren, B. Långström, C. Halldin, 2016, Physical chemistry chemical physics : PCCP.

Structural and functional characterization of the microtubule interacting and trafficking domains of two oomycete chitin synthases

Yaoquan Tu, V. Srivastava, V. Bulone, 2016, The FEBS journal.

Combined effect of glycine and sea salt on aerosol cloud droplet activation predicted by molecular dynamics simulations.

H. Ågren, Yaoquan Tu, C. Leck, 2013, The journal of physical chemistry. A.

Cloud droplet activation mechanisms of amino acid aerosol particles: insight from molecular dynamics simulations

H. Ågren, Yaoquan Tu, C. Leck, 2013 .

Amino acids in atmospheric droplets: perturbation of surface tension and critical supersaturation predicted by computer simulations

H. Ågren, Yaoquan Tu, C. Leck, 2011 .

Molecular dynamics simulations of local field factors.

H. Ågren, H. Tian, Yaoquan Tu, 2007, The Journal of chemical physics.

Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics Simulations

Weihua Li, Yun Tang, Junhao Li, 2020, J. Chem. Inf. Model..

Two-photon absorption of hydrogen-bonded octupolar molecule clusters.

H. Ågren, Yi Luo, Yaoquan Tu, 2008, The journal of physical chemistry. B.

Aggregation effects on two-photon absorption spectra of octupolar molecules.

H. Ågren, Yi Luo, Yaoquan Tu, 2007, The Journal of chemical physics.

Can octupolar molecules be poled by an external electric field?

H. Ågren, Yi Luo, Yaoquan Tu, 2005, The journal of physical chemistry. B.

ATAD2 in cancer: a pharmacologically challenging but tractable target

Yaoquan Tu, H. A. Hameed, Hao Jiang, 2018, Expert opinion on therapeutic targets.

A theoretical study revealing the promotion of light‐absorbing carbon particles solubilization by natural surfactants in nanosized water droplets

H. Ågren, Yaoquan Tu, C. Leck, 2013 .

Theoretical studies on the dynamics of DNA fragment translocation through multilayer graphene nanopores

H. Ågren, Yaoquan Tu, Lijun Liang, 2014 .

Theoretical study on key factors in DNA sequencing with graphene nanopores

Qi Wang, Yaoquan Tu, Hans Ågren, 2013 .

Na⁺ and K⁺ ion selectivity by size-controlled biomimetic graphene nanopores.

H. Ågren, Yaoquan Tu, Lijun Liang, 2014, Nanoscale.

Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study

Xin Li, Yaoquan Tu, Hans Ågren, 2010 .

Characterization of agonist binding to His524 in the estrogen receptor α ligand binding domain.

H. Ågren, Yaoquan Tu, Li Gao, 2012, The journal of physical chemistry. B.

Propagation of the Allosteric Modulation Induced by Sodium in the δ-Opioid Receptor.

H. Ågren, Xu Wang, G. Bowman, 2017, Chemistry.

Investigation of the Binding Profiles of AZD2184 and Thioflavin T with Amyloid-β(1-42) Fibril by Molecular Docking and Molecular Dynamics Methods.

H. Ågren, A. Nordberg, Yaoquan Tu, 2015, The journal of physical chemistry. B.

Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations

H. Ågren, Yaoquan Tu, C. Leck, 2011 .

A Mechanistic Hypothesis for the Cytochrome P450-Catalyzed Cis-Trans Isomerization of 4-Hydroxytamoxifen: An Unusual Redox Reaction

Leif A. Eriksson, Li Gao, Yaoquan Tu, 2011, J. Chem. Inf. Model..

Chapter 1 – Methods of incorporating quantum mechanical calculations into molecular dynamics simulations

Aatto Laaksonen, Yaoquan Tu, Yaoquan Tu, 1999 .

Free Energy Profile and Kinetics of Coupled Folding and Binding of the Intrinsically Disordered Protein p53 with MDM2

Yong Wang, Rongfeng Zou, Guanglin Kuang, 2020, J. Chem. Inf. Model..

Mechanical action of infrared light on atoms and molecules through a rectification of the electric force

H. Ågren, Yaoquan Tu, F. Gel’mukhanov, 2009 .

Mechanistic Insights into the Regio‐ and Stereoselectivities of Testosterone and Dihydrotestosterone Hydroxylation Catalyzed by CYP3A4 and CYP19A1

Weihua Li, Yun Tang, Yaoquan Tu, 2020, Chemistry.

Cross-Linked Polysaccharide Assemblies in Marine Gels : An Atomistic Simulation

H. Ågren, Yaoquan Tu, C. Leck, 2013 .

Molecular adhesion at clay nanocomposite interfaces depends on counterion hydration-molecular dynamics simulation of montmorillonite/xyloglucan.

H. Ågren, Yaoquan Tu, L. Berglund, 2015, Biomacromolecules.

Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4: Insight from Computational Studies

Weihua Li, Yun Tang, Yaoquan Tu, 2021, J. Chem. Inf. Model..

Molecular dynamics simulations applied to electric field induced second harmonic generation in dipolar chromophore solutions.

H. Ågren, Yi Luo, Yaoquan Tu, 2006, The journal of physical chemistry. B.

A theoretical study on the molecular determinants of the affibody protein Z(Aβ3) bound to an amyloid β peptide.

H. Ågren, Xu Wang, Yaoquan Tu, 2015, Physical chemistry chemical physics : PCCP.

Working mechanism for a redox switchable molecular machine based on cyclodextrin: a free energy profile approach.

J. F. Stoddart, H. Ågren, H. Tian, 2010, The journal of physical chemistry. B.

Functional water molecules in rhodopsin activation.

H. Ågren, Yaoquan Tu, Xianqiang Sun, 2014, The journal of physical chemistry. B.

Hydroxylation and ring-opening mechanism of an unusual flavoprotein monooxygenase, 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase: a theoretical study.

Yaoquan Tu, L. Eriksson, Å. Strid, 2010, Chemistry.

Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures.

H. Ågren, H. Tian, Yaoquan Tu, 2010, The Journal of chemical physics.

Molecular dynamics simulation of strong interaction mechanisms at wet interfaces in clay-polysaccharide nanocomposites

H. Ågren, Yaoquan Tu, L. Berglund, 2014 .

Free Energy Profile for Penetration of Pittsburgh Compound-B into the Amyloid β Fibril.

H. Ågren, B. Långström, A. Nordberg, 2019, ACS chemical neuroscience.

Molecular dynamics simulations indicate that DNA bases using graphene nanopores can be identified by their translocation times

H. Ågren, Yaoquan Tu, Zhengzhong Kang, 2015 .

Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes

Yang Zhou, Rongfeng Zou, Guanglin Kuang, 2019, J. Chem. Inf. Model..

Swelling and dimensional stability of xyloglucan/montmorillonite nanocomposites in moist conditions from molecular dynamics simulations

H. Ågren, Yaoquan Tu, L. Berglund, 2017 .

Reductive Decomposition of Solvents and Additives toward Solid-Electrolyte Interphase Formation in Lithium-Ion Battery

Yaoquan Tu, Yamin Wang, Yingchun Liu, 2020 .

Mechanistic insights into peptide and ligand binding of the ATAD2-bromodomain via atomistic simulations disclosing a role of induced fit and conformational selection.

Yaoquan Tu, Guanglin Kuang, Yang Zhou, 2018, Physical chemistry chemical physics : PCCP.

Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems.

Yaoquan Tu, Tingjun Hou, Yu Kang, 2023, The journal of physical chemistry letters.

Cholesterol-directed nanoparticle assemblies based on single amino acid peptide mutations activate cellular uptake and decrease tumor volume

Yaoquan Tu, M. Landry, Junchen Wu, 2017, Chemical science.

Hierarchical multiscale modelling scheme from first principles to mesoscale

Alexander P. Lyubartsev, Aatto Laaksonen, Yaoquan Tu, 2009 .

Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P3 with the pleckstrin homology domain of an oomycete cellulose synthase

Yaoquan Tu, V. Bulone, Guanglin Kuang, 2016, Scientific Reports.

Na⁺ and K⁺ ion selectivity by size-controlled biomimetic graphene nanopores.

H. Ågren, Yaoquan Tu, Lijun Liang, 2014, Nanoscale.

In silico studies of ASEM analogues targeting α7-nAChR and experimental verification

H. Ågren, B. Långström, C. Halldin, 2021, RSC advances.

Implementing Quantum Mechanics into Molecular Mechanics : Combined QM/MM Modeling Methods

Yaoquan Tu, A. Laaksonen, 2010 .

Theoretical studies on the dynamics of DNA fragment translocation through multilayer graphene nanopores

Yaoquan Tu, Lijun Liang, Zhisen Zhang, 2014 .

Origin of ion selectivity at the air/water interface.

H. Ågren, Yaoquan Tu, Lu Sun, 2015, Physical chemistry chemical physics : PCCP.

The adsorption of xyloglucan on cellulose: effects of explicit water and side chain variation.

H. Ågren, H. Brumer, Yaoquan Tu, 2011, Carbohydrate research.