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Search Publications by: Christina Bergonzo (Fed)

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Displaying 1 - 25 of 29

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

Divalent ions as mediators of carbonylation in cardiac myosin binding protein C

November 1, 2023
Author(s)
Christina Bergonzo, Baikuntha Aryal, Ashutosh Rao
The dosing and efficacy of chemotherapeutic drugs can be limited by toxicity caused by off-pathway reactions. One hypothesis for how such toxicity arises is via metal-catalyzed oxidative damage of cardiac myosin binding protein C (cMyBP-C) found in cardiac

Effects of Glycans and Hinge on Dynamics in the IgG1 Fc

October 28, 2023
Author(s)
Christina Bergonzo, J. Todd Hoopes, Zvi Kelman, David Travis Gallagher
The crystallizable fragment (Fc) domain of immunoglobulin subclass IgG1 antibodies is engineered for a wide variety of pharmaceutical applications. Two important structural variables in Fc constructs are the hinge region connecting the Fc to the antigen

Conformational dynamics of the hepatitis B virus pre-genomic RNA on multiple time scales: implications for viral replication

September 30, 2022
Author(s)
Lucasz T. Olenginski, Wojciech K. Kasprzak, Christina Bergonzo, Bruce A. Shapiro, Theodore Kwaku Dayie
HBV replication is initiated by the binding of polymerase (P) to epsilon (ε), a 61 nucleotide (nt) cis -acting regulatory stem-loop RNA located at the 5′-end of the pregenomic RNA (pgRNA). This interaction triggers protein-primed reverse transcription and

PrepareForLeap: An automated tool for fast PDB-to-parameter generation

March 23, 2022
Author(s)
Daniel R. Roe, Christina Bergonzo
Setting up molecular dynamics simulations from experimentally determined structures is often complicated by a variety of factors, particularly the inclusion of carbohydrates, since these have several forms which can be linked in a variety of ways. Here we

HDX-MS and MD simulations provide evidence for stabilization of the IgG1- FcgRIa (CD64a) immune complex through intermolecular glycoprotein bonds

December 8, 2021
Author(s)
Kyle Anderson, Kerry Scott, Christina Bergonzo, Ioannis Karageorgos, Elyssia Gallagher, Venkata Tayi, Michael Butler, Jeffrey W. Hudgens
Previous reports present different models for the stabilization of the Fc—FcγRI immune complex. Although accord exists on the importance of L235 in IgG1 and some hydrophobic contacts for complex stabilization, discord exists regarding the existence of

A Single Amino Acid Substitution Alters ClpS Binding Specificity

March 27, 2020
Author(s)
Christina Bergonzo, Jennifer A. Tullman, Kunal Dharmadhikari, Emily Samuels, Makenzie Christensen
ClpS is a small protein currently under development as a probe for detecting specific N-terminal amino acids of peptides. In order for ClpS to be used in this manner, it is important to understand the structural reasons for how and why ClpS recognizes

Characterization of the internal translation initiation region in monoclonal antibodies expressed in Escherichia coli

October 11, 2019
Author(s)
Erik M. Leith, William Brad O'Dell, Na Ke, Colleen McClung, Mehmet Berkmen, Christina Bergonzo, Robert G. Brinson, Zvi Kelman
Monoclonal antibodies (mAbs) represent an important platform for the development of biotherapeutic products. While most mAbs are produced in mammalian cells, there are several examples of mAbs made in Escherichia coli, including therapeutic fragments. When