Search Results - "Herr, John"

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics by Yao, Kun, Herr, John E, Toth, David W, Mckintyre, Ryker, Parkhill, John

“…Traditional force fields cannot model chemical reactivity, and suffer from low generality without re-fitting. Neural network potentials promise to address…”
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Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network by Yao, Kun, Herr, John E, Brown, Seth N, Parkhill, John

“…Neural networks are being used to make new types of empirical chemical models as inexpensive as force fields, but with accuracy similar to the ab initio…”
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Origin of the Size-Dependent Stokes Shift in CsPbBr3 Perovskite Nanocrystals by Brennan, Michael C, Herr, John E, Nguyen-Beck, Triet S, Zinna, Jessica, Draguta, Sergiu, Rouvimov, Sergei, Parkhill, John, Kuno, Masaru

“…The origin of the size-dependent Stokes shift in CsPbBr3 nanocrystals (NCs) is explained for the first time. Stokes shifts range from 82 to 20 meV for NCs with…”
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On the use of real-world datasets for reaction yield prediction by Saebi, Mandana, Nan, Bozhao, Herr, John E, Wahlers, Jessica, Guo, Zhichun, Zura ski, Andrzej M, Kogej, Thierry, Norrby, Per-Ola, Doyle, Abigail G, Chawla, Nitesh V, Wiest, Olaf

“…The lack of publicly available, large, and unbiased datasets is a key bottleneck for the application of machine learning (ML) methods in synthetic chemistry…”
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Heat shock proteins on the human sperm surface by Naaby-Hansen, Soren, Herr, John C

“…Abstract The sperm plasma membrane is known to be critical to fertilization and to be highly regionalized into domains of head, mid- and principal pieces…”
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End-to-end differentiable construction of molecular mechanics force fields by Wang, Yuanqing, Fass, Josh, Kaminow, Benjamin, Herr, John E, Rufa, Dominic, Zhang, Ivy, Pulido, Iván, Henry, Mike, Bruce Macdonald, Hannah E, Takaba, Kenichiro, Chodera, John D

“…Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a…”
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SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials by Eastman, Peter, Behara, Pavan Kumar, Dotson, David L., Galvelis, Raimondas, Herr, John E., Horton, Josh T., Mao, Yuezhi, Chodera, John D., Pritchard, Benjamin P., Wang, Yuanqing, De Fabritiis, Gianni, Markland, Thomas E.

“…Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train…”
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Identifying complex Hadamard submatrices of the Fourier matrices via primitive sets by Herr, John E., Wiegand, Troy M.

“…For a given selection of rows and columns from a Fourier matrix, we give a number of tests for whether the resulting submatrix is Hadamard based on the…”
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Identification of Unknown Protein Function Using Metabolite Cocktail Screening by Shumilin, Igor A., Cymborowski, Marcin, Chertihin, Olga, Jha, Kula N., Herr, John C., Lesley, Scott A., Joachimiak, Andrzej, Minor, Wladek

“…Proteins of unknown function comprise a significant fraction of sequenced genomes. Defining the roles of these proteins is vital to understanding cellular…”
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Fourier Series for Singular Measures by Herr, John, Weber, Eric

“…Using the Kaczmarz algorithm, we prove that for any singular Borel probability measure μμ on [0,1)[0,1) , every f∈L2(μ)f∈L2(μ) possesses a Fourier series of…”
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Positive matrices in the Hardy space with prescribed boundary representations via the Kaczmarz algorithm by Herr, John E., Jorgensen, Palle E. T., Weber, Eric S.

“…For a singular probability measure μ on the circle, we show the existence of positive matrices on the unit disc which admit a boundary representation on the…”
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Potent Pyrimidine and Pyrrolopyrimidine Inhibitors of Testis‐Specific Serine/Threonine Kinase 2 (TSSK2) by Hawkinson, Jon E., Sinville, Rondedrick, Mudaliar, Deepti, Shetty, Jagathpala, Ward, Timothy, Herr, John C., Georg, Gunda I.

“…Testis‐specific serine/threonine kinase 2 (TSSK2) is an important target for reversible male contraception. A high‐throughput screen of ≈17 000 compounds using…”
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Defective development of male and female gametophytes in Arundo donax L. (POACEAE) by Balogh, Erika, Herr, John M., Czakó, Mihály, Márton, László

“…Arundo donax L. displays unique physiological features whereby it readily absorbs and concentrates toxic chemicals from contaminated soil with no appreciable…”
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Potent Pyrimidine and Pyrrolopyrimidine Inhibitors of Testis-Specific Serine/Threonine Kinase2 (TSSK2) by Hawkinson, Jon E, Sinville, Rondedrick, Mudaliar, Deepti, Shetty, Jagathpala, Ward, Timothy, Herr, John C, Georg, Gunda I

“…Testis-specific serine/threonine kinase2 (TSSK2) is an important target for reversible male contraception. A high-throughput screen of [asymp]17000 compounds…”
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Compartmentalization of a unique ADP/ATP carrier protein SFEC (Sperm Flagellar Energy Carrier, AAC4) with glycolytic enzymes in the fibrous sheath of the human sperm flagellar principal piece by Kim, Young-Hwan, Haidl, Gerhard, Schaefer, Martina, Egner, Ursula, Mandal, Arabinda, Herr, John C.

“…The longest part of the sperm flagellum, the principal piece, contains the fibrous sheath, a cytoskeletal element unique to spermiogenesis. We performed mass…”
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Oocyte specific oolemmal SAS1B involved in sperm binding through intra-acrosomal SLLP1 during fertilization by Sachdev, Monika, Mandal, Arabinda, Mulders, Sabine, Digilio, Laura C., Panneerdoss, Subbarayalu, Suryavathi, Viswanadhapalli, Pires, Eusebio, Klotz, Kenneth L., Hermens, Laura, Herrero, María Belén, Flickinger, Charles J., van Duin, Marcel, Herr, John C.

“…Molecular mechanisms by which fertilization competent acrosome-reacted sperm bind to the oolemma remain uncharacterized. To identify oolemmal binding…”
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Cancer-oocyte SAS1B protein is expressed at the cell surface of multiple solid tumors and targeted with antibody-drug conjugates by Mandal, Arabinda, Shetty, Jagathpala, Tran, Christine A, Olson, Walter C, Mandal, Mriganka, Ban, Bhupal, Pires, Eusebio S, Adair, Sara J, Bauer, Todd W, Slingluff, Craig L, Herr, John C

“…Background Sperm acrosomal SLLP1 binding (SAS1B) protein is found in oocytes, which is necessary for sperm-oocyte interaction, and also in uterine and…”
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Dynamic alterations of specific histone modifications during early murine development by Sarmento, Olga F, Digilio, Laura C, Wang, Yanming, Perlin, Julie, Herr, John C, Allis, C David, Coonrod, Scott A

“…In order to investigate whether covalent histone modifications may be involved in early embryonic reprogramming events, changes in global levels of a series of…”
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Phosphoproteome analysis of capacitated human sperm. Evidence of tyrosine phosphorylation of a kinase-anchoring protein 3 and valosin-containing protein/p97 during capacitation by Ficarro, Scott, Chertihin, Olga, Westbrook, V Anne, White, Forest, Jayes, Friederike, Kalab, Petr, Marto, Jarrod A, Shabanowitz, Jeffrey, Herr, John C, Hunt, Donald F, Visconti, Pablo E

“…Before fertilization can occur, mammalian sperm must undergo capacitation, a process that requires a cyclic AMP-dependent increase in tyrosine phosphorylation…”
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Complete development on Elodea canadensis (Hydrocharitaceae) eliminates Hydrellia egeriae (Diptera, Ephydridae) as a candidate biological control agent of Egeria densa (Hydrocharitaceae) in the U.S.A by Pratt, Paul D., Herr, John C., Carruthers, Raymond I., Cabrera Walsh, Guillermo

“…The leaf-mining fly Hydrellia egeriae Rodrigues-Junior (Diptera: Ephydridae) was evaluated under quarantine conditions as a candidate biological control agent…”
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