Search Results - "Te, Jerez A"

Understanding structural effects of multipole moments on aqueous solvation of ions using the soft-sticky dipole–quadrupole–octupole water model by Te, Jerez A., Ichiye, Toshiko

“…Orientational probability of the first shell water around Cl − and Na + (right) for SSDQO1, multi-site water models, and QM/MM molecular dynamics. [Display…”
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Systems toxicology of chemically induced liver and kidney injuries: histopathology-associated gene co-expression modules by Te, Jerez A., AbdulHameed, Mohamed Diwan M., Wallqvist, Anders

“…Organ injuries caused by environmental chemical exposures or use of pharmaceutical drugs pose a serious health risk that may be difficult to assess because of…”
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Temperature and pressure dependence of the optimized soft-sticky dipole-quadrupole-octupole water model by Te, Jerez A, Ichiye, Toshiko

“…The soft-sticky dipole-quadrupole-octupole (SSDQO) potential energy function for a coarse-grained single-site water model has Lennard-Jones interactions and an…”
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Adenine Nucleotide Translocase Is Acetylated in Vivo in Human Muscle: Modeling Predicts a Decreased ADP Affinity and Altered Control of Oxidative Phosphorylation by Mielke, Clinton, Lefort, Natalie, McLean, Carrie G, Cordova, Jeanine M, Langlais, Paul R, Bordner, Andrew J, Te, Jerez A, Ozkan, S. Banu, Willis, Wayne T, Mandarino, Lawrence J

“…Proteomics techniques have revealed that lysine acetylation is abundant in mitochondrial proteins. This study was undertaken (1) to determine the relationship…”
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Solvation of glucose, trehalose, and sucrose by the soft-sticky dipole–quadrupole–octupole water model by Te, Jerez A., Tan, Ming-Liang, Ichiye, Toshiko

“…The different orientation of water accepting a hydrogen bond from the sugar hydroxyl for SSDQO:SPC/E, SPC/E, and three models that are consistent with…”
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Genome-wide gene expression changes associated with exposure of rat liver, heart, and kidney cells to endosulfan by Liu, Ruifeng, Printz, Richard L., Jenkins, Erin C., O'Brien, Tracy P., Te, Jerez A., Shiota, Masakazu, Wallqvist, Anders

“…Endosulfan was once the most commonly used pesticide in agriculture and horticulture. It is an environmentally persistent organochlorine compound with the…”
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Neuroprotective mechanisms activated in non-seizing rats exposed to sarin by Te, Jerez A, Spradling-Reeves, Kimberly D, Dillman, James F, Wallqvist, Anders

“…Abstract Exposure to organophosphate (OP) nerve agents, such as sarin, may lead to uncontrolled seizures and irreversible brain injury and neuropathology. In…”
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Importance of Each Residue within Secretin for Receptor Binding and Biological Activity by Dong, Maoqing, Le, Angela, Te, Jerez A, Pinon, Delia I, Bordner, Andrew J, Miller, Laurence J

“…Secretin is a linear 27-residue peptide hormone that stimulates pancreatic and biliary ductular bicarbonate and water secretion by acting at its family B G…”
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Lactam Constraints Provide Insights into the Receptor-Bound Conformation of Secretin and Stabilize a Receptor Antagonist by Dong, Maoqing, Te, Jerez A, Xu, Xiequn, Wang, Jinhui, Pinon, Delia I, Storjohann, Laura, Bordner, Andrew J, Miller, Laurence J

“…The natural ligands for family B G protein-coupled receptors are moderate-length linear peptides having diffuse pharmacophores. The amino-terminal regions of…”
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Solvation of biomolecules by the soft sticky dipole–quadrupole–octupole water model by Te, Jerez A., Tan, Ming-Liang, Ichiye, Toshiko

“…Solvation of representative biomolecule, N-methylacetamide, in SSDQO water. The soft sticky dipole–quadrupole–octupole (SSDQO) potential energy function…”
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Predicting the effects of amino acid replacements in peptide hormones on their binding affinities for class B GPCRs and application to the design of secretin receptor antagonists by Te, Jerez A., Dong, Maoqing, Miller, Laurence J., Bordner, Andrew J.

“…Computational prediction of the effects of residue changes on peptide-protein binding affinities, followed by experimental testing of the top predicted…”
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