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Theoretical and Computational Chemistry

Working Paper

Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models

Mackenzie Taylor, Haibo Yu, Junming Ho

Version 1 posted 16 August 2022

703

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Biological and Medicinal Chemistry

Review

Nanobody Engineering: Computational Modelling and Design for Biomedical and Therapeutic Applications

Nehad El Salamouni, Jordan Cater, Lisanne Spenkelink, Haibo Yu

Version 2 posted 27 May 2024

525

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Theoretical and Computational Chemistry

Working Paper

Active Site Plasticity of the Bacterial Sliding Clamp

Zahra Raza, Nehad El Salamouni, Andrew McElroy, Danielle Skropeta, Michael Kelso, Aaron Oakley, Nicholas Dixon, Haibo Yu

Version 1 posted 15 October 2024

75

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Catalysis

Working Paper

Direct SN2 or SN2X Manifold – Mechanistic Study of Ion-Pair Catalyzed Carbon(sp3)-Carbon(sp3) Bond Formation

Richmond Lee, Chi Bong Eric Chao, Xu Ban, Siu Min Tan, Haibo Yu, Christopher J. T. Hyland, Choon-Hong Tan

Version 1 posted 15 November 2021

444

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Disruption of water networks is the cause of human/mouse species selectivity in urokinase plasminogen activator (uPA) inhibitors derived from hexamethylene amiloride (HMA)

Nehad El Salamouni, Benjamin Buckley, Longguang Jiang, Mingdong Huang, Marie Ranson, Michael Kelso, Haibo Yu

Version 3 posted 04 October 2021

706

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Theoretical and Computational Chemistry

Working Paper

Comparative Studies of IR Spectra of Deprotonated Serine with Classical and Thermostated Ring Polymer Molecular Dynamics Simulations

V. S. Sandeep Inakollu, Haibo Yu

Version 1 posted 03 August 2021

178

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Ernest Awoonor-Williams, William Isley, Stephen Dale, Erin Johnson, Haibo Yu, Axel Becke, Benoît Roux, Christopher Rowley

Version 2 posted 25 July 2019

1,006

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Ion Transport and Inhibitor Binding by human NHE1: Insights from Molecular Dynamics Simulations and Free Energy Calculations

Nehad El Salamouni, Benjamin Buckley, Richmond Lee, Marie Ranson, Michael Kelso, Haibo Yu

Version 1 posted 30 August 2023

243

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Refine Search

8 results in Haibo Yu in Authors: Haibo Yu

Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models

Nanobody Engineering: Computational Modelling and Design for Biomedical and Therapeutic Applications

Active Site Plasticity of the Bacterial Sliding Clamp

Direct SN2 or SN2X Manifold – Mechanistic Study of Ion-Pair Catalyzed Carbon(sp3)-Carbon(sp3) Bond Formation

Disruption of water networks is the cause of human/mouse species selectivity in urokinase plasminogen activator (uPA) inhibitors derived from hexamethylene amiloride (HMA)

Comparative Studies of IR Spectra of Deprotonated Serine with Classical and Thermostated Ring Polymer Molecular Dynamics Simulations

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Ion Transport and Inhibitor Binding by human NHE1: Insights from Molecular Dynamics Simulations and Free Energy Calculations

8 results in Authors: Haibo Yu