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19,464
Ab initio evaluation of the substitution effect of the hydrogen bond energy of the Watson-Crick type base pair between 1-methyluracil and substituted 9-methyladenine derivatives
- J. Phys. Chem. A
, 2001
"... The substitution effect on hydrogen bond energy of the Watson-Crick type base pair between uracil and chemically modified adenine derivatives was evaluated by ab initio molecular orbital theory. Predicted hydrogen bond energies were compared with experimental binding constants in some cases, and the ..."
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Cited by 1 (1 self)
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The substitution effect on hydrogen bond energy of the Watson-Crick type base pair between uracil and chemically modified adenine derivatives was evaluated by ab initio molecular orbital theory. Predicted hydrogen bond energies were compared with experimental binding constants in some cases
Studying the effect of sitespecific hydrophobicity and polarization on hydrogen bond energy of protein using a polarizable method
- J. Chem. Theory Comput
"... ABSTRACT: Quantification of backbone hydrogen bond energies in protein folding has remained elusive despite extensive theoretical and experimental investigations over the past 70 years. This is due to difficulties in experimental mutagenesis study as well as the lack of quantitatively reliable metho ..."
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Cited by 2 (2 self)
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ABSTRACT: Quantification of backbone hydrogen bond energies in protein folding has remained elusive despite extensive theoretical and experimental investigations over the past 70 years. This is due to difficulties in experimental mutagenesis study as well as the lack of quantitatively reliable
The Linear Relationship Between Koopmans' and Hydrogen Bond Energies for some Simple Carbonyl Molecules
, 2002
"... Recentemente Galabov and Bobadova-Parvanova mostraram que a energia de formação da ligação de hidrogênio obtida por cálculo no nível HF/6-31G(d,p) está altamente correlacionada com o potencial eletrostático molecular na região aceptora em alguns compostos carbonílicos simples. Neste trabalho mostra ..."
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GAPT mostra que a energia de ligação de hidrogênio não está simplesmente correlacionada com a carga da região aceptora pois as cargas dos átomos vizinhos são também importantes no processo de ligação de hidrogênio. Recently Galabov and Bobadova-Parvanova have shown that the energy of hydrogen bond
Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features
, 1983
"... For a successful analysis of the relation between amino acid sequence and protein structure, an unambiguous and physically meaningful definition of secondary structure is essential. We have developed a set of simple and physically motivated criteria for secondary structure, programmed as a pattern-r ..."
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Cited by 2096 (5 self)
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-recognition process of hydrogen-bonded and geometrical features extracted from x-ray coordinates. Cooperative secondary structure is recognized as repeats of the elementary hydrogen-bonding patterns “turn ” and “bridge. ” Repeating turns are “helices, ” repeating bridges are “ladders, ” connected ladders are “sheets
JOURNAL OF THE Iranian Chemical Society Calculation of Melting Temperature and Transition Curve for Dickerson DNA Dodecamer on the Basis of Configurational Entropy, Hydrogen Bonding Energy, and Heat Capacity: A Molecular Dynamics Simulation Study
, 2010
"... A familiarity with denaturation process is highly significant in understanding the DNA replication, manipulation, and interactions involving DNA double helix stability. We have performed molecular dynamics simulation on B-DNA duplex (CGCGAATTGCGC) at different temperatures. At each temperature, conf ..."
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, configurational entropy was estimated using the covariance matrix of atom-positional fluctuations. By plotting the configuration entropy versus temperature, we calculated the melting temperature which was found to be 329.7 K. We also calculated the hydrogen bonding energy and heat capacity for the atoms
Statistics for Experimenters
, 2005
"... R factor = 0.052; wR factor = 0.114; data-to-parameter ratio = 18.4. The title compound, [Zn(C8H10F3O2)2(CH4O)2], is a dimethanol coordinated zinc complex with the acetyl acetonate derivative 1,1,1-trifluoro-5,5-dimethylhexane-2,4dionate. The bis--diketonate complex, which is isostructural with its ..."
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Cited by 675 (1 self)
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hydrogen bonds between the methanol hydroxyl groups and neighboring diketonate O atoms create chains running along [100]. Related literature For information regarding the synthesis of various metal-diketonates refer to Watson & Lin (1966). For mass spectrometry related articles see Lerach & Leskiw
Knowledge-based protein secondary structure assignment
- Proteins
, 1995
"... ABSTRACT We have developed an auto-matic algorithm STRIDE for protein secondary structure assignment from atomic coordinates based on the combined use of hydrogen bond energy and statistically derived backbone tor-sional angle information. Parameters of the pattern recognition procedure were optimiz ..."
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Cited by 324 (2 self)
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ABSTRACT We have developed an auto-matic algorithm STRIDE for protein secondary structure assignment from atomic coordinates based on the combined use of hydrogen bond energy and statistically derived backbone tor-sional angle information. Parameters of the pattern recognition procedure were
Effective Energy Function for Proteins in Solution
, 1999
"... A Gaussian solvent-exclusion model for the solvation free energy is developed. It is based on theoretical considerations and parametrized with experimental data. When combined with the CHARMM 19 polar hydrogen energy function, it provides an effective energy function (EEF1) for proteins in solution. ..."
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Cited by 259 (16 self)
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A Gaussian solvent-exclusion model for the solvation free energy is developed. It is based on theoretical considerations and parametrized with experimental data. When combined with the CHARMM 19 polar hydrogen energy function, it provides an effective energy function (EEF1) for proteins in solution
REPORTS The Energetics of Hydrogen Bonds in Model Systems: Implications for Enzymatic Catalysis
"... Low-barrier or short, strong hydrogen bonds have been proposed to contribute 10 to 20 kilocalories per mole to transition-state stabilization in enzymatic catalysis. The proposal invokes a large increase in hydrogen bond energy when the PKa values of the donor and acceptor (where Ka is the acid cons ..."
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Cited by 2 (0 self)
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Low-barrier or short, strong hydrogen bonds have been proposed to contribute 10 to 20 kilocalories per mole to transition-state stabilization in enzymatic catalysis. The proposal invokes a large increase in hydrogen bond energy when the PKa values of the donor and acceptor (where Ka is the acid
Hydrogen Bonding Penalty upon Ligand Binding
, 2011
"... Ligand binding involves breakage of hydrogen bonds with water molecules and formation of new hydrogen bonds between protein and ligand. In this work, the change of hydrogen bonding energy in the binding process, namely hydrogen bonding penalty, is evaluated with a new method. The hydrogen bonding pe ..."
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Cited by 3 (1 self)
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Ligand binding involves breakage of hydrogen bonds with water molecules and formation of new hydrogen bonds between protein and ligand. In this work, the change of hydrogen bonding energy in the binding process, namely hydrogen bonding penalty, is evaluated with a new method. The hydrogen bonding
Results 1 - 10
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19,464
