Publications

Identification of Residues Potentially Involved in Optical Shifts in the Water-Soluble Chlorophyll a‑Binding Protein through Molecular Dynamics Simulations

Martina Mai, Valter Zazubovich and R. A. Mansbach. The Journal of Physical Chemistry. 2024.
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Latent Spaces for Antimicrobial Peptide Design

Samuel Renaud and R. A. Mansbach. Digital Discovery. 2023.
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Inferring Pathways of Oxidative Folding from Prefolding Free Energy Landscapes of Disulfide-Rich Toxins

R. A. Mansbach, Lara A. Patel, Natalya A. Watson, Jessica Z. Kubicek-Sutherland, and S. Gnanakaran. The Journal of Physical Chemistry. 2023.
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The fight against antibiotic resistance is growing more urgent, but artificial intelligence can help

Vrinda Nair and R. A. Mansbach. The Conversation. 2023.
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Network analysis uncovers the communication structure of SARS-CoV-2 spike protein identifying sites for immunogen design

Pedro D. Manrique, Srirupa Chakraborty, Rory Henderson, Robert J. Edwards, R. A. Mansbach, Kien Nguyen, Victoria Stalls, Carrie Saunders, Katayoun Mansouri, Priyamvada Acharya, Bette Korber, and S. Gnanakaran. iScience. 2023.
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Network analysis outlines strengths and weaknesses of emerging SARS-CoV-2 Spike variants

P.D. Manrique, S. Chakraborty, K. Nguyen, R. Mansbach, B. Korber, S. Gnanakaran bioRxiv. 2021.
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Exploring the Role of Glycans in the Interaction of SARS-CoV-2 RBD and Human Receptor ACE2.

Nguyen K, Chakraborty S, Mansbach RA, Korber B, Gnanakaran S. Viruses. 2021.
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The SARS-CoV-2 Spike variant D614G favors an open conformational state.

Mansbach RA, Chakraborty S, Nguyen K, Montefiori DC, Korber B, Gnanakaran S. Science Advances. 2021.
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Effects of pH on an IDP conformational ensemble explored by molecular dynamics simulation.

Richard J.Lindsay, Rachael A. Mansbach, S. Gnanakaran, Tongye Shen Biophysical Chemistry. 2021.
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Predictive Rules of Efflux Inhibition and Avoidance in Pseudomonas aeruginosa

Jitender Mehla, Giuliano Malloci, Rachael Mansbach, Cesar A López, Ruslan Tsivkovski, Keith Haynes, Inga V Leus, Sally B Grindstaff, Robert H Cascella, Napoleon D’Cunha, Liam Herndon, Nicolas W Hengartner, Enrico Margiotta, Alessio Atzori, Attilio V Vargiu, Pedro D Manrique, John K Walker, Olga Lomovskaya, Paolo Ruggerone, S Gnanakaran, Valentin V Rybenkov, Helen I Zgurskaya mBio. 2021.
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Machine Learning Algorithm Identifies an Antibiotic Vocabulary for Permeating Gram-Negative Bacteria

Rachael A. Mansbach, Inga V. Leus, Jitender Mehla, Cesar A. Lopez, John K. Walker, Valentin V. Rybenkov, Nicolas W. Hengartner, Helen I. Zgurskaya, and S. Gnanakaran J. Chem. Inf. Model. 2020.
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Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation

Shmilovich K, Mansbach RA, Sidky H, Dunne O, Panda SS, Tovar J, Ferguson A. J. Phys. Chem. B. 2021.
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Graph-Directed Approach for Downselecting Toxins for Experimental Structure Determination

Rachael A. Mansbach, Srirupa Chakraborty, Timothy Travers, S. Gnanakaran Marine drugs. 2020.
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Combinatorial diversity of Syk recruitment driven by its multivalent engagement with FcεRIγ

Timothy Travers, William K. Kanagy, Rachael A. Mansbach, Elton Jhamba, Cedric Cleyrat, Byron Goldstein, Diane S. Lidke, Bridget S. Wilson, and S. Gnanakaran Molecular Biology of the Cell. 2019.
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Snails In Silico: A Review of Computational Studies on the Conopeptides

Rachael A. Mansbach, Timothy Travers, Benjamin H. McMahon, Jeanne M. Fair, and S. Gnanakaran Marine Drugs. 2019.
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Patchy Particle Model of the Hierarchical Self-Assembly of π-Conjugated Optoelectronic Peptides

Rachael A. Mansbach, and Andrew L. Ferguson J. Phys. Chem. B. 2018.
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Modulation of polypeptide conformation through donor–acceptor transformation of side-chain hydrogen bonding ligands

Ziyuan Song, Rachael A. Mansbach, Hua He, Kuo-Chih Shih, Ryan Baumgartner, Nan Zheng, Xiaochu Ba, Yinzhao Huang, Deepak Mani, Yun Liu, Yao Lin, Mu-Ping Nieh, Andrew L. Ferguson, Lichen Yin, and Jianjun Cheng Nature communications. 2017.
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Control of the hierarchical assembly of π-conjugated optoelectronic peptides by pH and flow

Rachael A. Mansbach, Andrew L. Ferguson Organic & Biomolecular Chemistry. 2017.
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Coarse-Grained Molecular Simulation of the Hierarchical Self-Assembly of π-Conjugated Optoelectronic Peptides

Rachael A. Mansbach, Andrew L. Ferguson J. Phys. Chem. B. 2017.
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Reforming an undergraduate materials science curriculum with computational modules

R Mansbach, A Ferguson, K Kilian, J Krogstad, C Leal, A Schleife, DR Trinkle, M West, GL Herman Journal of Materials Education. 2016.
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Helical antimicrobial polypeptides with radial amphiphilicity

Menghua Xiong, Michelle W. Lee, Rachael A. Mansbach, Ziyuan Song, Yan Bao, Richard M. Peek Jr., Catherine Yao, Lin-Feng Chen, Andrew L. Ferguson, Gerard C. L. Wong, and Jianjun Cheng PNAS. 2015.
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Machine learning of single molecule free energy surfaces and the impact of chemistry and environment upon structure and dynamics

Mansbach RA, Ferguson A. J. Chem. Phys.. 2015.
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