A quantum chemical study of the interactions of uracil as a constituent of ribonucleic acid (RNA) with thiazolidinedione and rhodanine bioactive molecules: an insight into energetic and structural features

A key step for achieving better insight into catalytic hydrogenation reactions is to understand in detail the process of hydrogen adsorption on the catalyst.

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Quantum-chemical study on stacking interactions between bioactive polyphenols (trans-resveratrol, trans-piceatannol) and ribonucleosides. Insight into minimum energy geometries of π–π stacked systems

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.08.001 ◽

2014 ◽

Vol 1046 ◽

pp. 118-125 ◽

Cited By ~ 6

Author(s):

Damian Mikulski ◽

Krzysztof Eder ◽

Marcin Molski

Keyword(s):

Quantum Chemical ◽

Minimum Energy ◽

Quantum Chemical Study ◽

Chemical Study ◽

Stacking Interactions ◽

Insight Into

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WHY DNA ELECTRICAL PROPERTIES CHANGE ON MOLECULAR OXYGEN DOPING: A QUANTUM-CHEMICAL STUDY

Modern Physics Letters B ◽

10.1142/s0217984904007311 ◽

2004 ◽

Vol 18 (16) ◽

pp. 785-790 ◽

Cited By ~ 4

Author(s):

E. B. STARIKOV

Keyword(s):

Electrical Properties ◽

Molecular Oxygen ◽

Electrical Conduction ◽

Base Pair ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Chemical Mechanisms ◽

Physico Chemical ◽

Insight Into

A detailed semiempirical quantum-chemical study is reported on homogeneous adenosine-thymidine and guanosine-cytidine base pair steps, both pure ones and their complexes with oxygen molecules. The results of this study help gain detailed insight into physico-chemical mechanisms of electrical conduction control in DNA molecules when doping them with molecular oxygen or related molecules.

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A Quantum Chemical Study of "Light-Dependent Herbicides"

Zeitschrift für Naturforschung C ◽

10.1515/znc-1993-3-437 ◽

1993 ◽

Vol 48 (3-4) ◽

pp. 345-349 ◽

Cited By ~ 6

Author(s):

T. Akagi ◽

N. Sakashita

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Molecular Similarity ◽

Quantum Chemical Study ◽

Chemical Study ◽

Structural Features ◽

Molecular Field ◽

Structure Activity Relationships ◽

Structure Activity

Common structural features were investigated for “light-dependent herbicides” (LDH s, also called peroxidizing or photobleaching herbicides). Quantum chemical calculations of 143 herbicidal compounds revealed that LUMO levels of LDH s were similar and strikingly low. Using the LUMO position as an anchor, presumably known structure-activity relationships could be explained. Overall molecular similarity between oxyfluorfen and chlorophthalim was examined by molecular field fitting. The result supported LUMO position correspondence.

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