Search Results - "Joshi, Soumil"

A review of advancements in coarse-grained molecular dynamics simulations by Joshi, Soumil Y., Deshmukh, Sanket A.

“…Over the last few years, coarse-grained molecular dynamics has emerged as a way to model large and complex systems in an efficient and inexpensive manner due…”
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Development, Validation, and Applications of Nonbonded Interaction Parameters between Coarse-Grained Amino Acid and Water Models by Mohammadi, Esmat, Joshi, Soumil Y., Deshmukh, Sanket A.

“…Interactions between amino acids and water play an important role in determining the stability and folding/unfolding, in aqueous solution, of many biological…”
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Supramolecular Peptide Nanostructures Regulate Catalytic Efficiency and Selectivity by Li, Zhao, Joshi, Soumil Y., Wang, Yin, Deshmukh, Sanket A., Matson, John B.

“…We report three constitutionally isomeric tetrapeptides, each comprising one glutamic acid (E) residue, one histidine (H) residue, and two lysine (KS) residues…”
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Dehydration of polymer chains initiates graphene folding in water by Joshi, Soumil Y., Singh, Samrendra, Bejagam, Karteek K., Deshmukh, Sanket A.

“…The popularity of graphene origami - eyed for applications in electronics, energy harvesting, molecular storage and membrane development - has been on the rise…”
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Probing the role of protein conformational changes in the mechanism of prenylated-FMN-dependent phenazine-1-carboxylic acid decarboxylase by Datar, Prathamesh M., Joshi, Soumil Y., Deshmukh, Sanket A., Marsh, E. Neil G.

“…Phenazine-1-carboxylic acid decarboxylase (PhdA) is a prenylated-FMN-dependent (prFMN) enzyme belonging to the UbiD family of decarboxylases. Many UbiD-like…”
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Systematic Evaluation of Macromolecular Carbohydrate-Lectin Recognition Using Precision Glycopolymers by Williams, Cole A., Stone, Daniel J., Joshi, Soumil Y., Yilmaz, Gokhan, Farzeen, Parisa, Jeon, Sungjin, Harris-Ryden, Zamira, Becer, C. Remzi, Deshmukh, Sanket A., Callmann, Cassandra E.

“…The precise modulation of protein-carbohydrate interactions is critical in glycobiology, where multivalent binding governs key cellular processes. As such,…”
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Data Driven Computational Design and Experimental Validation of Drugs for Accelerated Mitigation of Pandemic-like Scenarios by Singh, Samrendra K., King, Kelsie, Gannett, Cole, Chuong, Christina, Joshi, Soumil Y., Plate, Charles, Farzeen, Parisa, Webb, Emily M., Kunche, Lakshmi Kumar, Weger-Lucarelli, James, Lowell, Andrew N., Brown, Anne M., Deshmukh, Sanket A.

“…Emerging pathogens are a historic threat to public health and economic stability. Current trial-and-error approaches to identify new therapeutics are often…”
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Coarse-grained molecular dynamics integrated with convolutional neural network for comparing shapes of temperature sensitive bottlebrushes by Joshi, Soumil Y., Singh, Samrendra, Deshmukh, Sanket A.

“…Quantification of shape changes in nature-inspired soft material architectures of stimuli-sensitive polymers is critical for controlling their properties but…”
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Supramolecular Peptide Nanostructures Regulate Catalytic Efficiency and Selectivity by Li, Zhao, Joshi, Soumil Y., Wang, Yin, Deshmukh, Sanket A., Matson, John B.

“…We report three constitutionally isomeric tetrapeptides, each comprising one glutamic acid (E) residue, one histidine (H) residue, and two lysine (KS) residues…”
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A review of computational studies of bottlebrush polymers by Mohammadi, Esmat, Joshi, Soumil Y., Deshmukh, Sanket A.

“…[Display omitted] •Theoretical modeling and simulation approaches are introduced.•Computational studies of BBPs in solutions, on surfaces and in melt states…”
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pH-tunable membrane-active polymers, NCMNP2a-, and their potential membrane protein applications by Trinh, Thi Kim Hoang, Cabezas, Andres Jorge, Joshi, Soumil, Catalano, Claudio, Siddique, Abu Bakkar, Qiu, Weihua, Deshmukh, Sanket, des Georges, Amedee, Guo, Youzhong

“…Accurate 3D structures of membrane proteins are essential for comprehending their mechanisms of action and designing specific ligands to modulate their…”
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pH-tunable membrane-active polymers, NCMNP2a- x , and their potential membrane protein applications by Trinh, Thi Kim Hoang, Cabezas, Andres Jorge, Joshi, Soumil, Catalano, Claudio, Siddique, Abu Bakkar, Qiu, Weihua, Deshmukh, Sanket, des Georges, Amedee, Guo, Youzhong

“…Accurate 3D structures of membrane proteins are essential for comprehending their mechanisms of action and designing specific ligands to modulate their…”
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