U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Search Publications by: Alexander Grishaev (Fed)

Search Title, Abstract, Conference, Citation, Keyword or Author
Displaying 1 - 25 of 46

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

A Round-Robin Approach Provides a Detailed Assessment of Biomolecular Small-Angle Scattering Data Reproducibility and Yields Consensus Curves for Benchmarking.

November 1, 2022
Author(s)
Jill Trewhella, Patrice Vachette, Jan Bierma, Clement Blanchet, Emre Brookes, Srinivas Chakravarthy, Leonie Chatzimagas, Thomas Cleveland, Nathan Cowieson, Ben Crossett, Anthony P. Duff, Daniel Franke, Frank Gabel, Richard E. Gillilan, Melissa Graewert, Alexander Grishaev, Jules M. Guss, Michal Hammel, Jesse Hopkins, Qingqui Huang, Jochen S. Hub, Gregory L. Hura, Thomas C. Irving, Cy M. Jeffries, Cheol Jeong, Nigel Kirby, Susan N. Krueger, Anne Martel, Tsutomu Matsui, Na Li, Javier Perez, Lionel Porcar, Thierry Prange, Ivan Rajkovic, Mattia Rocco, Daniel J. Rosenberg, Timothy M. Ryan, Soenke Seifert, Hiroshi Sekiguchi, Dmitri Svergun, Susana C. Marujo Teixeira, Aurelien Thureau, Thomas M. Weiss, Andrew Whitten, Kathleen Wood, Xiaobing Zuo
Small-Angle Scattering (SAS) data from 5 candidate proteins (RNaseA, lysozyme, xylanase, urate oxidase and xylose isomerase) were measured on 12 Small-Angle X-ray Scattering (SAXS) and 4 Small-Angle Neutron Scattering (SANS) instruments. In total, more

Structural and Biophysical Properties of Farnesylated KRas Interacting with the Chaperone SmgGDS-558

October 4, 2022
Author(s)
Dennis J. Michalak, Bethany Unger, Ellen Lorimer, Alexander Grishaev, Carol Williams, Frank N. Heinrich, Mathias Losche
KRas is a small GTPase and membrane-bound signaling protein. Newly synthesized KRas is posttranslationally modified with a membrane-anchoring prenyl group. KRas chaperones are therapeutic targets in cancer due to their participation in trafficking oncogeni

Ionization and Structural Properties of mRNA Lipid Nanoparticles that Influence Expression in Intramuscular and Intravascular Administration

August 11, 2021
Author(s)
Manuel Carrasco, Suman Alishetty, Mohamad-Gabriel Alameh, Hooda Said, Lacey Wright, Mikell Paige, Ousamah Soliman, Drew Weissman, Thomas Cleveland, Alexander Grishaev, Michael Buschmann
Lipid Nanoparticles (LNPs) are used to deliver siRNA and COVID-19 mRNA vaccines. The main factor known to determine their delivery efficiency is the pKa of the LNP containing an ionizable lipid. Herein, we report a method that can predict the LNP pKa from

Structural Characterization and Modeling of a Respiratory Syncytial Virus Fusion Glycoprotein Nanoparticle Vaccine in Solution

January 4, 2021
Author(s)
Susan T. Krueger, Joseph E. Curtis, Daniel R. Scott, Alexander Grishaev, Greg Glenn, Gale Smith, Larry Ellingsworth, Oleg Borisov, Ernest Maynard
Globally, respiratory syncytial virus (RSV)is a major cause of sever lower respiratory tract infection in young children, older adults, and immune compromised populations, for which there are no licensed vaccines. The RSV fusion (F)/polysorbate 80 (PS80)

HIV-1 gp120-CD4-Induced Antibody Complex Elicits CD4 Binding Site-Specific Antibody Response in Mice

February 17, 2020
Author(s)
Andrey Galkin, Yajing Chen, Sijy O'Dell, Roderico Acevedo, James Steinhardt, Yimeng Wang, Richard Wilson, Chi-I Chiang, Alexander Grishaev, John Mascola, Yuxing Li
Elicitation of broadly neutralizing Ab (bNAb) responses toward the conserved HIV-1 envelope (Env) CD4 binding site (CD4bs) by vaccination is an important goal for vaccine development and yet to be achieved. The outcome of previous immunogenicity studies

Structure of the cell-binding component of the Clostridium difficile binary toxin reveals a di- heptamer macromolecular assembly

January 14, 2020
Author(s)
Xingjian Xu, Raquel Ruiz, Kaylin Adipietro, Christopher Peralta, Danya Ben-Hail, Kristen Varney, Mary Cook, Braden Roth, Paul Wilder, Thomas Cleveland, Alexander Grishaev, Heather Neu, Sarah Michel, Wenbo Yu, Dorothy Beckett, Richard Rustandi, Alex MacKerell, Amedee des Georges, Edwin Pozharski, David Weber
Targeting Clostridium difficile infection is challenging because treatment options are limited, and high recurrence rates are common. One reason for this is that hypervirulent C. difficile strains often have a binary toxin termed the C. difficile toxin, in

Structural and Dynamical Order of a Disordered Protein: Molecular Insights into Conformational Switching of PAGE4 at the Systems Level

February 1, 2019
Author(s)
Xingcheng Ling, Prakash Kulkarni, Federico Bocci, Nicholas Schafer, Susmita Roy, Min-Yeh Tsai, Yanan He, Yihong Chen, Krithika Rajagopalan, Steven Mooney, Yu Zeng, Keith Weninger, Alexander Grishaev, Jose Onuchic, Herbert Levine, Peter Wolynes, Govindan Rangarajan, Vladimir Uversky, John Orban, Mohit Jolly
Folded proteins show a high degree of structural order and undergo (fairly constrained) collective motions related to their functions. On the other hand, intrinsically disordered proteins (IDPs), while lacking a well-defined three-dimensional structure, do