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Search Publications by: Yun Liu (Fed)

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Displaying 1 - 25 of 98

Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models

September 5, 2024
Author(s)
Harold Hatch, Christina Bergonzo, Marco Blanco, Guangcui Yuan, Sergei Grudinin, Mikael Lund, Joseph E. Curtis, Alexander Grishaev, Yun Liu, Vincent K. Shen
We develop a multiscale coarse-grain model of the NIST Monoclonal Antibody Reference Material 8671 (NISTmAb) to enable systematic computational investigations of high-concentration physical instabilities such as phase separation, clustering, and

Flow Activation Energy of High-Concentration Monoclonal Antibody Solutions and Protein-Protein Interactions Influenced by NaCl and Sucrose

August 20, 2024
Author(s)
Guangcui Yuan, Paul Salipante, Steven D. Hudson, Richard Gillilan, Qingqiu Huang, Harold Hatch, Vincent Shen, Alexander Grishaev, Suzette Pabit, Rahul Upadhya, Sudeep Adhikari, Jainik Panchal, Marco Blanco, Yun Liu
The solution viscosity and protein−protein interactions (PPIs) as a function of temperature (4−40 °C) were measured at a series of protein concentrations for a monoclonal antibody (mAb) with different formulation conditions, which include NaCl and sucrose

Hydrogen-Deuterium Exchange Dynamics of NISTmAb Measured by Small Angle Neutron Scattering

November 14, 2023
Author(s)
Roisin Donnelly, Sai Pingali, Luke Heroux, Robert Brinson, Norman J. Wagner, Yun Liu
Understanding protein dynamics and conformational stability holds great significance in biopharmaceutical research. Hydrogen−deuterium exchange (HDX) is a quantitative methodology used to examine these fundamental properties of proteins. HDX involves

pH-Dependent Solution Micellar Structure of Amphoteric Polypeptoid Block Copolymers with Positionally Controlled Ionizable Sites

August 14, 2023
Author(s)
Meng Zhang, Yun Liu, Xiaobing Zuo, Shuo Qian, Sai Pingali, Richard E. Gillilan, Qingqiu Huang, Donghui Zhang
Solution self‐assembly of ionic block copolymers (BCP) with randomly distributed ionization sites along the hydrophilic segments have been extensively studied. By contrast, the roles of positionally controlled ionization sites along the BCP chains in their

Anisotropy Factors in Small-Angle Scattering for Dilute Rigid-Rod Suspensions

June 1, 2023
Author(s)
Jack Rooks, Peter H. Gilbert, Lionel Porcar, Yun Liu, Paul Butler
Alignment of anisotropic particles along specific orientations influences the mechanical and rheological properties of a material. Small-angle scattering techniques are widely used to probe this alignment through analysis of anisotropic two-dimensional sca

Micelle formation and phase separation of poloxamer 188 and preservative molecules in aqueous solutions studied by small angle X-ray scattering

March 1, 2023
Author(s)
Rachel Ford, Peter H. Gilbert, Richard Gillilan, Qingqiu Huang, Roisin Donnelly, Ken Qian, David Allen, Norman Wagner, Yun Liu
Multi-injection pharmaceutical products such as insulin must be formulated to prevent aggregation and microbial contamination. Small-molecule preservatives and nonionic surfactants such as poloxamer 188 (P188) are thus often employed in protein drug

Rheology and Dynamics of a Solvent Segregation Driven Gel (SeedGel)

January 4, 2023
Author(s)
Yuyin Xi, Ryan Murphy, Qingteng Zhang, Aurora Zemborain, Suresh Narayanan, Junsu Chae, Siyoung Choi, Andrei Fluerasu, Lutz Wiegart, Yun Liu
Bicontinuous structures promise applications in a broad range of research fields, such as energy storage, membrane science, and biomaterials. Kinetically arrested spinodal decomposition is found responsible for stabilizing such structures in different

a-Synuclein Interaction with Lipid Bilayer Discs

August 23, 2022
Author(s)
Marija Dubackic, Yun Liu, Elizabeth Kelley, Crispin Hetherington, Michael Haertlein, Juliette Devos, Sara Linse, Emma Sparr, Ulf Olsson
α-Synuclein (aSyn) is a 140 residue long protein that is present in presynaptic termini of nerve cells. The protein is also pathologically associated with Parkinson's disease, where it has been found to self-assemble into long amyloid fibrils forming

On the Cluster Formation of a-Synuclein Fibrils

October 19, 2021
Author(s)
Marija Dubackic, Ilaria Idini, Veronica Lattanzi, Yun Liu, Anne Martel, Ann Terry, Michael Haertlein, Juliette Devos, Andrew J. Jackson, Emma Sparr, Sara Linse, Ulf Olsson
The dense accumulation of α-Synuclein fibrils in neurons is considered to be strongly associated with Parkinson's disease. These intracellular inclusions, called Lewy bodies, also contain significant amounts of lipids. To better understand such

Dual-Modality Poly-^dL-Histidine Nanoparticles to Deliver Peptide Nucleic Acids and Paclitaxel for In Vivo Cancer Therapy

September 29, 2021
Author(s)
Aniket Wahane, Shipra Malik, Kuo-Chih Shih, Ravinder R. Gaddam, Chaohao Chen, Yun Liu, Mu-Ping Neih, Ajit Vikram, Raman Bahal
Cationic polymeric nanoformulations have been explored to increase the transfection efficiency of small molecules and nucleic acid-based drugs. However, excess of positive charge often leads to severe cell and tissue-based toxicity that restrict the

Small-Angle Neutron Scattering Characterization of SrCl 2 -ENG Composite for Thermochemical Heat Storage

July 28, 2021
Author(s)
Anastasiia Karabanova, Kenneth D. Knudsen, Perizat Berdiyeva, Leide P. Cavalcanti, Yun Liu, Michel van der Pal, Stefano Deledda, Didier Blanchard
This work presents an in-situ nanoscale structural characterization of the composite material SrCl 2-Expanded Natural Graphite (ENG) during ammonia absorption and desorption, using small angle neutron scattering (SANS) together with X-ray powder

Preservative Induced Polysorbate 80 Micelle Aggregation

June 1, 2021
Author(s)
Peter H. Gilbert, Zhenhuan Zhang, Ken K. Qian, David P. Allen, Norman J. Wagner, Yun Liu
Small angle neutron scattering (SANS) studies of a model pharmaceutical formulation reveal how formulation stability depends on the compatibility of individual components. Solutions of two common protein formulation excipients, polysorbate 80 (PS80), a

Demonstration of Small-Angle Neutron Scattering Measurements with a Nested Neutron-Focusing Supermirror Assembly

April 21, 2021
Author(s)
Huarui Wu, Zhiyuan Wang, Yao Zhang, Wenbo Mo, Pulin Bai, Kun Song, Zhong Zhang, Zhanshan Wang, Daniel S. Hussey, Yun Liu, Zhe Wang, Xuewu Wang
Neutron-focusing mirrors with both a nested structure and supermirror coatings enable a large collecting area, and consequently a large neutron current gain for mirror-based instruments. A nested neutron-focusing supermirror assembly has been fabricated

Cluster Morphology of Colloidal Systems with Competing Interactions

April 15, 2021
Author(s)
Nestor E. Valadez-Perez, Yun Liu, Ramon Castaneda-Priego
Reversible aggregation of purely short-ranged attractive colloidal particles leads to the formation of clusters with a fractal dimension that only depends on the second virial coefficient. The addition of a long-ranged repulsion to the potential modifies

Intermediate Scattering Functions of a Rigid Body Monoclonal Antibody Protein in Solution Studied by Dissipative Particle Dynamic Simulation

April 8, 2021
Author(s)
Yanqin Zhai, Nicos Martys, William L. George, Joseph E. Curtis, Jannatun Nayem, Y. Z, Yun Liu
In the past decade, there is increased research interest in studying internal motions of flexible proteins in solution using Neutron Spin Echo (NSE) as NSE can simultaneously probe the dynamics at the length and time scale comparable to protein domain

Molecular View on Mechanical Reinforcement in Polymer Nanocomposites

March 16, 2021
Author(s)
Ruikun Sun, Matthew Melton, Niloofar Safaie, Jr. Ferrier, Shiwang Cheng, Yun Liu, Xiaobing Zuo, Yangyang Wang
The microscopic origin of mechanical enhancement in polymer nanocomposites (PNCs) is investigated through the combination of rheology and small-angle neutron scattering. It is shown that in the absence of an extensive particle network, the molecular