Search Results - "Pranata, Julianto"

Importance of secondary interactions in triply hydrogen bonded complexes: guanine-cytosine vs uracil-2,6-diaminopyridine by Jorgensen, William L, Pranata, Julianto

“…The triply hydrogen bonded complex between guanine and cytosine is central to the structure of nucleic acids. The strength of the interaction is notable with a…”
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Spin preferences of conjugated polyradicals: the disjoint NBMO analysis by Pranata, Julianto

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Ab Initio Study of the Base-Catalyzed Hydrolysis of Methyl Formate by Pranata, Julianto

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Theoretical study of 1,3‐dipolar cycloadditions of nitrone and fulminic acid with substituted ethylenes by Magnuson, Eric C., Pranata, Julianto

“…Molecular orbital calculations were performed to examine the electronic effects involved in the regioselectivity in the 1,3‐dipolar cycloaddition reaction of…”
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A theoretical study of bi(cyclobutadienyl) and higher homologs. Polycyclobutadiene as a novel organic metal? by Pranata, Julianto, Marudarajan, Vijaya S, Dougherty, Dennis A

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OPLS potential functions for nucleotide bases. Relative association constants of hydrogen-bonded base pairs in chloroform by Pranata, Julianto, Wierschke, Scott G, Jorgensen, William L

“…Potential functions in the OPLS format have been developed for the nucleotide bases and 2,6-diaminopyridine by fitting to the results of ab initio 6-31G(d)…”
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Sulfur–Aromatic Interactions: A Computational Study of the Dimethyl Sulfide–Benzene Complex by Pranata, Julianto

“…To investigate sulfur–aromatic interactions, intermolecular interaction energies between dimethyl sulfide and benzene were computed using ab initio molecular…”
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Computational investigations of carbonyl reactions: Comparison between nucleophilic addition versus enolate formation in the reaction of acetaldehyde with hydroxide ion by Pranata, Julianto

“…Reaction pathways leading to nucleophilic addition and enolate formation were investigated for the reaction between acetaldehyde and hydroxide anion. Ab initio…”
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The ene reaction: Comparison of results of Hartree-Fock, Møller-Plesset, CASSCF, and DFT calculations by Pranata, Julianto

“…Structural and energetic aspects of the ene reaction were investigated using a variety of computational methods incorporating different ways of accounting for…”
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New transcriptions for viola: Works by J. S. Bach, Frank Bridge, Clara Schumann, and Rebecca Clarke by Pranata, Julianto

“…The Partita in A Minor for Solo Flute, BWV 1013 by Johann Sebastian Bach (1685--1750), the Sonata for Cello and Piano by Frank Bridge (1879--1941), the Three…”
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Empirical evaluation of the influence of side chains on the conformational entropy of the polypeptide backbone by Stites, W E, Pranata, J

“…Changes in amino acid side chains have long been recognized to alter the range and distribution of phi, psi angles found in the main chain of polypeptides…”
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New transcriptions for viola: Works by J. S. Bach, Frank Bridge, Clara Schumann, and Rebecca Clarke by Pranata, Julianto

“…The Partita in A Minor for Solo Flute, BWV 1013 by Johann Sebastian Bach (1685–1750), the Sonata for Cello and Piano by Frank Bridge (1879–1941), the Three…”
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Nature of Denaturing Agents: Monte Carlo Simulations of Bimolecular Complexes Involving Urea and N-Methylacetamide in Aqueous Solution by Pranata, Julianto

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Secondary Deuterium Isotope Effects for Enolization Reactions by Alston, William C., Haley, Kari, Kanski, Ryszard, Murray, Christopher J., Pranata, Julianto

“…Secondary α- and β-deuterium isotope effects for enolization reactions and equilibria have been determined by ab initio calculations, 1H NMR spectroscopy, and…”
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Monte Carlo Simulations of Guanidinium Acetate and Methylammonium Acetate Ion Pairs in Water by Saigal, Shailesh, Pranata, Julianto

“…Free energy profiles of guanidinium acetate and methylammonium acetate ion pairs in water were calculated using Monte Carlo simulations. Both systems display a…”
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Computational studies on FK506: conformational search and molecular dynamics simulation in water by Pranata, Julianto, Jorgensen, William L

“…Computational investigations have been undertaken to elucidate the conformational characteristics and the hydration of the immunosuppresant FK506. The…”
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Computational Investigations of Reactive Intermediates in the Acid-Catalyzed Proton Exchange in Formamide by Pranata, Julianto, Davis, Geraldine D

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Ab Initio Study of the Base-Promoted Hydrolysis of N-Methylformamide by O'Brien, James F, Pranata, Julianto

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A Computational Model for the Stereoelectronic Effects of Carboxylate Lone Pairs by Kamitakahara, A., Pranata, J.

“…The effects of carboxylate syn and anti lone pairs on the basicity of a water molecule were investigated using a combination of ab initio calculations and…”
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Catalytic Hydrogenation of [2.2]Paracyclophane. Unsaturated Intermediates by Lin, Shaw-Tao, Wharry, Donald L., Yates, Robert L., Garti, Nissim, Pranata, Julianto, Siegel, Samuel, Skrabal, Peter

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