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Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 12/2013, Volume 110, Issue 50, pp. 20224 - 20229
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2019, Volume 9, Issue 1, pp. 1106 - 12
PPAR-delta agonists are known to enhance fatty acid metabolism, preserving glucose and physical endurance and are suggested as candidates for treating... 
ACTIVATION | BINDING-DOMAIN | DATABASE | DOCKING | MULTIDISCIPLINARY SCIENCES | Glucose metabolism | Learning algorithms | Ligands | Stochasticity | Peroxisome proliferator-activated receptors | Artificial intelligence
Journal Article
Science, ISSN 0036-8075, 12/2011, Volume 334, Issue 6061, pp. 1372 - 1377
Most malaria drug development focuses on parasite stages detected in red blood cells, even though, to achieve eradication, next-generation drugs active against... 
Schizonts | Malaria | RESEARCH ARTICLES | Liver | Antimalarials | Infections | Parasites | Inhibitory concentration 50 | Scaffolds | Blood | Chemicals | INFECTIONS | FALCIPARUM | MULTIDISCIPLINARY SCIENCES | METHEMOGLOBINEMIA | RESISTANCE | MALARIA | TARGETS | MUTATIONS | Plasmodium berghei - physiology | Humans | Imidazoles - chemistry | Plasmodium - physiology | Piperazines - chemistry | Plasmodium falciparum - drug effects | Plasmodium - growth & development | Imidazoles - therapeutic use | Plasmodium falciparum - physiology | Antimalarials - pharmacokinetics | Antimalarials - therapeutic use | Imidazoles - pharmacology | Piperazines - therapeutic use | Random Allocation | Piperazines - pharmacology | Plasmodium berghei - cytology | Small Molecule Libraries | Malaria - parasitology | Cell Line, Tumor | Plasmodium berghei - growth & development | Mice | Mice, Inbred BALB C | Liver - parasitology | Erythrocytes - parasitology | Plasmodium berghei - drug effects | Plasmodium - cytology | Plasmodium falciparum - cytology | Plasmodium - drug effects | Imidazoles - pharmacokinetics | Plasmodium yoelii - growth & development | Protozoan Proteins - genetics | Sporozoites - growth & development | Protozoan Proteins - metabolism | Plasmodium yoelii - drug effects | Protozoan Proteins - chemistry | Molecular Structure | Piperazines - pharmacokinetics | Drug Evaluation, Preclinical | Sporozoites - drug effects | Drug Resistance | Plasmodium yoelii - physiology | Plasmodium yoelii - cytology | Drug Discovery | Antimalarials - pharmacology | Malaria - prevention & control | Animals | Antimalarials - chemistry | Polymorphism, Single Nucleotide | Malaria - drug therapy | Plasmodium falciparum - growth & development | Pharmaceutical research | Plasmodium | Care and treatment | Analysis | Research | Drug therapy
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 03/2008, Volume 112, Issue 10, pp. 3058 - 3069
A mean-field approach to the electrostatics for solutes in electrolyte solution is revisited and rigorously justified. In this approach, an electrostatic free... 
DYNAMICS | CHEMISTRY, PHYSICAL | SOLVATION | POISSON-BOLTZMANN EQUATION | Models, Chemical | Solutions | Static Electricity | Solvents - chemistry | Evaluation | Analysis | Electrolytes | Electrostatic interactions | Chemical properties | Ionic solutions | Gibbs' free energy | Electric properties
Journal Article
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2009, Volume 5, Issue 2, pp. 257 - 266
We construct a variational explicit-solute implicit-solvent model for the solvation of molecules. Central in this model is an effective solvation free-energy... 
Statistical Mechanics | SOLVENT MODELS | LENGTH SCALES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | MMFF94 | CHEMISTRY, PHYSICAL | FORCE-FIELD | HYDROPHOBICITY | SIMULATIONS | POISSON-BOLTZMANN EQUATION | the Tolman length | the level-set method | molecular mechanics | nonpolar molecules | surface tension | variational implicit-solvent models
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 01/2016, Volume 56, Issue 1, p. 35
  The proteins of the Bcl-2 family play key roles in the regulation of programmed cell death by controlling the integrity of the outer mitochondrial membrane... 
Proteins | Membranes | Computer simulation | Binding sites | Crystal structure | Apoptosis
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 06/2018, Volume 749, p. 1098
Weak interface bonding inhibits high thermal conductive potential of diamonds in metal matrix composites reinforced with diamond particles (Cu/diamond... 
Particulate composites | Diamonds | Gas pressure | Copper base alloys | Heat conductivity | Crystallography | Thickness | Composite materials | Transmission electron microscopy | Tungsten | Graphite | Bonding strength | Chromium | Thermal conductivity | Metal matrix composites | Infiltration | Alloying | Coating | Copper | Carbides | Diamond films | Heat transfer
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 11/2014, Volume 55, Issue 45, pp. 6240 - 6242
A highly regio- and stereoselective -hydrofluorination of -sulfonyl ynamides has been realized with AgF as the fluorination reagent, affording (... 
Regio- and stereoselectivity | Silver fluoride | (Z)-α-Fluoroenamides | Hydrofluorination | Ynamides | Regio- and stereoselectivity (Z)-α-Fluoroenamides | Tetrahedrons | Compatibility | Fluorination | Functional groups
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 11/2019, Volume 294, p. 111669
As new biomass derived raw material, cardanol has attracted the attention of numerous academic and industrial groups due to its renewability and unique... 
Cardanol | Antimicrobial activity | Surface activities | Scanning electron microscopy (SEM) | New biomass raw material | Quaternary ammonium compounds (QACs)
Journal Article
The Annals of Statistics, ISSN 0090-5364, 10/2008, Volume 36, Issue 5, pp. 2085 - 2109
Journal Article
Advanced Synthesis & Catalysis, ISSN 1615-4150, 11/2014, Volume 356, Issue 16, pp. 3314 - 3318
Journal Article
Advanced Synthesis & Catalysis, ISSN 1615-4150, 11/2014, Volume 356, Issue 16, pp. 3314 - 3318
Journal Article
International Journal of Machine Intelligence and Sensory Signal Processing, ISSN 2048-9161, 01/2017, Volume 2, Issue 1, p. 51
Both the hybrid full memory Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm (termed as HFM) and its extension with regularisation learning framework (RHFM)... 
Performance evaluation | Parameter estimation | Statistical analysis | Back propagation | Statistical methods | Optimization | Support vector machines | Training | Weighting | Algorithms | Robustness (mathematics) | Outliers (statistics) | Neural networks | Machine learning | Feedforward | Regularization
Journal Article