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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

962

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1

Citations

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

155

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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

607

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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

410

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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

174

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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 1 posted 05 April 2024

192

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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

534

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7 results in Haibo Yu in Authors: Haibo Yu

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

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

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

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

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

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

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

7 results in Authors: Haibo Yu