Search Results - "Momany, A"

DFT Energy Optimization of a Large Carbohydrate: Cyclomaltohexaicosaose (CA-26) by Schnupf, Udo, Momany, Frank A

“…CA-26 is the largest cyclodextrin (546 atoms) for which refined X-ray structural data is available. Because of its size, 26 d-glucose residues, it is beyond…”
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Validating empirical force fields for molecular-level simulation of cellulose dissolution by Bazooyar, Faranak, Momany, Frank A., Bolton, Kim

“…The COMPASS force field yields cellobiose structures and relative energies that are in agreement with first principles results. [Display omitted] ► The…”
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Modeling bacterial UDP-HexNAc: polyprenol-P HexNAc-1-P transferases by Price, Neil P, Momany, Frank A

“…Protein N-glycosylation in eukaryotes and peptidoglycan biosynthesis in bacteria are both initiated by the transfer of a D-N-acetylhexosamine 1-phosphate to a…”
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Structural Characterization of α-Zein by Momany, Frank A, Sessa, David J, Lawton, John W, Selling, Gordon W, Hamaker, Sharon A. H, Willett, Julious L

“…A variety of published physical measurements, computational algorithms, and structural modeling methods have been used to create a molecular model of 19 kDa…”
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Genetic associations of surfactant protein D and angiotensin-converting enzyme with lung disease in preterm neonates by Ryckman, K K, Dagle, J M, Kelsey, K, Momany, A M, Murray, J C

“…Objective: To replicate genetic associations with respiratory distress syndrome (RDS) and bronchopulmonary dysplasia (BPD) in genes related to surfactant…”
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Polymorphisms in the fetal progesterone receptor and a calcium-activated potassium channel isoform are associated with preterm birth in an Argentinian population by Mann, P C, Cooper, M E, Ryckman, K K, Comas, B, Gili, J, Crumley, S, Bream, E N A, Byers, H M, Piester, T, Schaefer, A, Christine, P J, Lawrence, A, Schaa, K L, Kelsey, K J P, Berends, S K, Momany, A M, Gadow, E, Cosentino, V, Castilla, E E, López Camelo, J, Saleme, C, Day, L J, England, S K, Marazita, M L, Dagle, J M, Murray, J C

“…Objective: To investigate genetic etiologies of preterm birth (PTB) in Argentina through evaluation of single-nucleotide polymorphisms (SNPs) in candidate…”
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DFT study of α- and β- d-galactopyranose at the B3LYP/6-311++G level of theory by Momany, Frank A., Appell, Michael, Willett, J.L., Schnupf, Udo, Bosma, Wayne B.

“…Forty-one conformations of α- and β- d-galactopyranose were geometry optimized using the B3LYP density functional and 6-311++G** basis set. Full geometry…”
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B3LYP/6-311++G geometry-optimization study of pentahydrates of α- and β- d-glucopyranose by Momany, Frank A., Appell, Michael, Willett, J.L., Bosma, Wayne B.

“…[Display omitted] Five water molecules were placed in 37 different configurations around α- and β- d-glucopyranose in the gt, gg, and tg conformational states,…”
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DFT study of α- and β- d-mannopyranose at the B3LYP/6-311++G level by Appell, Michael, Willett, J.L., Momany, Frank A.

“…[Display omitted] Thirty-five conformations of α- and β- d-mannopyranose, the C-2 substituted epimer of glucopyranose, were geometry optimized using the…”
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Genetic Associations With Gestational Duration and Spontaneous Preterm Birth by Zhang, G, Feenstra, B, Bacelis, J, Liu, X, Muglia, L.M, Juodakis, J, Miller, D.E, Litterman, N, Jiang, P.P, Russell, L, Hinds, D.A, Hu, Y, Weirauch, M.T, Chen, X, Chavan, A.R, Wagner, G.P, Pavličev, M, Nnamani, M.C, Maziarz, J, Karjalainen, M.K, Rämet, M, Sengpiel, V, Geller, F, Boyd, H.A, Palotie, A, Momany, A, Bedell, B, Ryckman, K.K, Huusko, J.M, Forney, C.R, Kottyan, L.C, Hallman, M, Teramo, K, Nohr, E.A, Davey Smith, G, Melbye, M, Jacobsson, B, Muglia, L.J

“…(N Engl J Med. 2017;377(12):1156–1167)Preterm birth is the leading cause of death in neonates and children above 5 years of age. Its definition, birth before…”
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B3LYP/6-311++G study of monohydrates of α- and β- d-glucopyranose: hydrogen bonding, stress energies, and effect of hydration on internal coordinates by Momany, F.A., Appell, M., Strati, G., Willett, J.L.

“…Graphic Twenty-six monohydrates of α- and β- d-glucopyranose were studied using gradient methods at the B3LYP/6-311++G** level of theory. Geometry optimization…”
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Conformational Analysis of Chirally Deuterated Tunicamycin as an Active Site Probe of UDP-N-Acetylhexosamine:Polyprenol-P N-Acetylhexosamine-1-P Translocases by Xu, Lin, Appell, Michael, Kennedy, Scott, Momany, Frank A, Price, Neil P. J

“…Tunicamycins are potent inhibitors of UDP-N-acetyl-d-hexosamine:polyprenol-phosphate N-acetylhexosamine-1-phosphate translocases (d-HexNAc-1-P translocases), a…”
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Molecular dynamics calculations on amylose fragments. I. Glass transition temperatures of maltodecaose at 1, 5, 10, and 15.8% hydration by Momany, Frank A., Willett, J. L.

“…Molecular dynamics simulations (NPT ensembles, 1 atm) using the all atom force field AMB99C (F. A. Momany and J. L. Willett, Carbohydrate Research, Vol. 326,…”
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Male-specific sesquiterpenes from Phyllotreta and Aphthona flea beetles by BARTELT, Robert J, COSSE, Allard A, ZILKOWSKI, Bruce W, WEISLEDER, David, MOMANY, Frank A

“…It was previously reported that males of the crucifer flea beetle, Phyllotreta cruciferae, feeding on host foliage are attractive to both males and females in…”
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Rapidly calculated DFT relaxed iso-potential ϕ/ψ maps: β-cellobiose by Schnupf, U., Momany, F. A.

“…New cellobiose ϕ H /ψ H maps are generated using a mixed basis set DFTr method, found to achieve a high level of confidence while reducing computer resources…”
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Computational studies on carbohydrates: in vacuo studies using a revised AMBER force field, AMB99C, designed for α-(1→4) linkages by Momany, Frank.A., Willett, J.L.

“…Modifications to the AMBER force field [W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K. Merz, D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell, P.A…”
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A DFT/ab initio study of hydrogen bonding and conformational preference in model cellobiose analogs using B3LYP/6-311++G by Strati, Gina L, Willett, Julious L, Momany, Frank A

“…A series of β-cellobiose analogs were studied at the B3LYP/6-311++G** level of theory to isolate and understand how the various electronic components of the…”
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DFTMD studies of β-cellobiose: conformational preference using implicit solvent by Momany, F.A., Schnupf, U.

“…Previous DFT in vacuo studies on the conformational preferences for cellobiose showed that upon optimization the φ H -anti conformations were of lower energy…”
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Computational studies on carbohydrates: solvation studies on maltose and cyclomaltooligosaccharides (cyclodextrins) using a DFT/ab initio-derived empirical force field, AMB99C by Momany, Frank.A., Willett, J.L.

“…An empirical force field, denoted AMB99C, has been used to study molecular properties of α-(1→4)-linked carbohydrates in solution. AMB99C was parameterized…”
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Oxidation and metal-ion affinities of a novel cyclic tetrasaccharide by Dunlap, Christopher A., Côté, Gregory L., Momany, Frank A.

“…The cyclic tetrasaccharide, cyclo-{→6)-α- d-Glc p-(1→3)-α- d-Glc p-(1→6)-α- d-Glc p-(1→3)-α- d-Glc p-(1→}, was oxidized in high yield to a dicarboxylic acid,…”
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