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Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5155 - 5187
In the field of noncovalent interactions a new paradigm has recently become popular. It stems from the analysis of molecular electrostatic potentials and... 
Journal Article
CHEMICAL REVIEWS, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5155 - 5187
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2014, Volume 16, Issue 21, pp. 9987 - 9996
The σ-holes of halogen atoms on various aromatic scaffolds were described in terms of their size and magnitude. The electrostatic potential maps at the... 
Static Electricity | Halogens - chemistry
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 5/2014, Volume 16, Issue 21, pp. 9987 - 9996
The σ-holes of halogen atoms on various aromatic scaffolds were described in terms of their size and magnitude. The electrostatic potential maps at the... 
Journal Article
1998, Vyd. 1., ISBN 9788020407368, 337 p., [32] p. of plates
Book
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2012, Volume 8, Issue 4, pp. 1325 - 1333
Until recently, the description of halogen bonding by standard molecular mechanics has been poor, owing to the lack of the so-called σ hole localized at the... 
PROTEIN-KINASE CK2 | COMPLEXES | CHARGES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FLUORINE | FREE-ENERGIES | SIMULATIONS | INHIBITORS | MODEL | MOLECULAR-MECHANICS | GEOMETRY
Journal Article
PLoS ONE, ISSN 1932-6203, 07/2015, Volume 10, Issue 7, p. e0134506
Human aldo-keto reductase 1B15 (AKR1B15) is a newly discovered enzyme which shares 92% amino acid sequence identity with AKR1B10. While AKR1B10 is a well... 
SCORING FUNCTION | SITE | AKR1B10 | METABOLISM | MULTIDISCIPLINARY SCIENCES | FLEXIBILITY | RETINOIC ACID BIOSYNTHESIS | SUPERFAMILY | PROTEINS | BINDING | DEHYDROGENASE | Recombinant Proteins - metabolism | Amino Acid Sequence | Oxidoreductases Acting on Aldehyde or Oxo Group Donors - antagonists & inhibitors | Aldehyde Reductase - antagonists & inhibitors | Aldehyde Reductase - genetics | Humans | Catalytic Domain - genetics | Enzyme Inhibitors - pharmacology | Models, Molecular | Oxidoreductases Acting on Aldehyde or Oxo Group Donors - metabolism | Substrate Specificity | Recombinant Proteins - genetics | Retinaldehyde - metabolism | Aldehyde Reductase - metabolism | Protein Conformation | Structural Homology, Protein | Kinetics | Oxidoreductases Acting on Aldehyde or Oxo Group Donors - genetics | Amino Acid Substitution | Catalysis | Analysis | Enzymatic analysis | Structure-activity relationships (Biochemistry) | Phosphorylation | Dehydrogenases | Genes | Lipids | Biochemistry | Biosynthesis | Genomes | Selectivity | Catalytic activity | Retinoids | Hydrophobicity | Proteins | Enzymatic activity | E coli | Substrate specificity | Carbonyls | Recombinant | Amino acid sequence | Substrate inhibition | Retinaldehyde | Metabolism | Substrates | Aldo-keto reductase | Studies | Pets | Organic chemistry | Inhibitors | Acids | Plasmids | Protein expression | Diabetes | Enzyme kinetics | Molecular biology | Binding sites | Cancer | Structure-function relationships
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 09/2014, Volume 16, Issue 36, pp. 19111 - 19114
To contribute to the understanding of noncovalent binding of halogenated molecules with biological activity, electrostatic potential (ESP) maps of more than... 
Data Interpretation, Statistical | Halogens - chemistry | Static Electricity | Binding Sites
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 8/2014, Volume 16, Issue 36, pp. 19111 - 19114
To contribute to the understanding of noncovalent binding of halogenated molecules with biological activity, electrostatic potential (ESP) maps of more than... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2015, Volume 11, Issue 10, pp. 4727 - 4732
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2018, Volume 121, Issue 7, p. 070401
We identify sufficient conditions on the structure of the interaction Hamiltonian between a two-level quantum system and a thermal bath that, without any... 
DECOHERENCE | DYNAMICS | PHYSICS, MULTIDISCIPLINARY | OSCILLATOR | QUANTUM | Physics - Quantum Physics
Journal Article
Scientific Reports, ISSN 2045-2322, 03/2017, Volume 7, Issue 1, p. 44497
The development of drug resistance is a major problem which often occurs during anticancer chemotherapies. Photodynamic therapy (PDT) has been studied as an... 
BREAST-CANCER CELLS | APOPTOSIS | PDT | IN-VITRO | MULTIDISCIPLINARY SCIENCES | DRUG-RESISTANCE | MULTIDRUG-RESISTANCE | ABCG2 TRANSPORTER | P-GLYCOPROTEIN | EXPRESSED PROTEINS | PACLITAXEL | Ethylene glycol | Photodynamic therapy | Carcinoma | Cross-resistance | Ethylene | Radiation | Lysosomes | Drug resistance | Lipophilic | Chemotherapy | Mammary gland | P-Glycoprotein | Porphyrins | Tumors
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 11/2017, Volume 60, Issue 21, pp. 8681 - 8690
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 11/2017, Volume 60, Issue 21, pp. 8681 - 8690
Halogen bonding (X-bonding) has attracted notable attention among noncovalent interactions. This highly directional attraction between a halogen atom and an... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2013, Volume 117, Issue 20, pp. 4331 - 4337
Journal Article
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