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A User's Guide to the Encyclopedia of DNA Elements (ENCODE)
The mission of the Encyclopedia of DNA Elements (ENCODE) Project is to enable the scientific and medical communities to interpret the human genome sequence and apply it to understand human biologyExpand
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An integrated encyclopedia of DNA elements in the human genome
The human genome encodes the blueprint of life, but the function of the vast majority of its nearly three billion bases is unknown. The Encyclopedia of DNA Elements (ENCODE) project hasExpand
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Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene
The primary kinetic isotope effect for the sigmatropic rearrangement reaction of cis-1,3-pentadiene is studied by the direct dynamics method. The calculations are carried out with the computer codeExpand
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POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program LibraryExpand
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Molecular modeling of swine influenza A/H1N1, Spanish H1N1, and avian H5N1 flu N1 neuraminidases bound to Tamiflu and Relenza
A molecular model of the swine influenza A/H1N1 ( also called H1N1pdm) type-I neuraminidase was built using the pathogenic avian H5N1 type-I neuraminidase as a basis, due to the higher sequenceExpand
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Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic
In many cases, variational transition states for a chemical reaction are significantly displaced from a saddle point because of zero‐point and entropic effects that depend on the reaction coordinate.Expand
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Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases
Oseltamivir (Tamiflu) is currently the frontline antiviral drug employed to fight the flu virus in infected individuals by inhibiting neuraminidase, a flu protein responsible for the release of newlyExpand
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Theoretical Study on Mechanisms of the Epoxy−Amine Curing Reaction
Fundamental understanding of mechanisms of the epoxy−amine curing reaction is crucial for developing new polymer materials. Nearly all experimental studies, to date for elucidating its mechanisms areExpand
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Kinetics of the hydrogen abstraction *CH3 + alkane --> CH4 + alkyl reaction class: an application of the reaction class transition state theory.
Kinetics of the hydrogen abstraction reaction (*)CH(3) + CH(4) --> CH(4) + (*)CH(3) is studied by a direct dynamics method. Thermal rate constants in the temperature range of 300-2500 K are evaluatedExpand
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Kinetics of enol formation from reaction of OH with propene.
Kinetics of enol generation from propene has been predicted in an effort to understand the presence of enols in flames. A potential energy surface for reaction of OH with propene was computed byExpand
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