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Journal Article
Bioorganic & Medicinal Chemistry, ISSN 0968-0896, 01/2020, Volume 28, Issue 1, p. 115143
[Display omitted] Drug discovery is increasingly tackling challenging protein binding sites regarding molecular recognition and druggability, including shallow... 
Molecular recognition | Computational chemistry | Docking | Drug discovery | Conformers | Macrocycle | CHEMISTRY, MEDICINAL | CONFORMER GENERATION | DETERMINANTS | SOFTWARE PROGRAM | PERFORMANCE | BIOCHEMISTRY & MOLECULAR BIOLOGY | CHEMISTRY, ORGANIC | GENETIC ALGORITHM | PREDICTION | PROTEIN-LIGAND DOCKING | SCORING FUNCTIONS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 08/2009, Volume 48, Issue 35, pp. 6398 - 6401
A twist in the tale: Recent reports have highlighted solutions to the problems encountered when drug candidates exist as slowly interconverting conformers or... 
conformers | chirality | drug discovery | kinetics | atropisomerism | Atropisomerism | Drug discovery | Kinetics | Conformers | Chirality | ENANTIOMERS | HYDROLYSIS | INTERCONVERSION | CHIRAL INVERSION | BOND ROTATION | CHEMISTRY, MULTIDISCIPLINARY | BLOCKERS | BIOLOGICAL EVALUATION | OPTIMIZATION | ANTAGONISTS | MODULATION | Drug Discovery | Isomerism | Molecular Conformation | Pharmaceutical Preparations - chemistry
Journal Article
Chemical Communications, ISSN 1359-7345, 2008, Issue 14, pp. 1662 - 1664
The least accessible calix[4] arene conformers - 1,2-alternates - can be very easily prepared using a proximal dialkylation and subsequent peralkylation... 
CONFORMERS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Chemical Science, ISSN 2041-6520, 2017, Volume 8, Issue 3, pp. 1867 - 1875
A set of model nucleophiles of gradually changing nucleophilicity is used to probe the glycosylation reaction mechanism. Glycosylations of ethanol-based... 
MANNURONIC ACID-ESTERS | BETA-MANNOPYRANOSIDES | SOLID-PHASE SYNTHESIS | POT OLIGOSACCHARIDE SYNTHESIS | C-GLYCOSYLATION | PSEUDOAXIAL CONFORMERS | CATION CLOCK REACTIONS | STEREOSELECTIVE-SYNTHESIS | CHEMICAL GLYCOSYLATION | OXOCARBENIUM IONS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, 09/2017, Volume 50, Issue 19, p. 195201
A theoretical study of elastic electron scattering by gas-phase amino acid molecule beta-alanine (NH2-CH2-CH2-COOH) is presented. R-matrix calculations are... 
resonances | differential cross sections | elastic cross sections | R-matrix, conformers | MATRIX | POLYATOMIC-MOLECULES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IR | ALPHA-ALANINE | SHAPE | conformers | METABOLISM | AMINO-ACIDS | R-matrix | SPECTRUM | OPTICS | SCATTERING
Journal Article
RSC Advances, ISSN 2046-2069, 07/2016, Volume 6, Issue 69, pp. 64818 - 64825
Carbon nanotubes and amino acids have a high potential to offer specific advantages as the transducer and the recognition elements of biosensors. Their... 
WALLED CARBON NANOTUBE | DENSITY | DFT | SINGLE | HYDROGEN-BOND STRENGTH | AB-INITIO | ENERGIES | SENSORS | CONFORMERS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, 10/2016, Volume 49, Issue 21, pp. 1 - 9
A theoretical study of elastic electron collisions with 9 conformers of the gas-phase amino acid alpha-alanine (CH3CH(NH2)COOH) is performed. The eigenphase... 
electron collisions | R-matrix | conformers | POLYATOMIC-MOLECULES | APPROXIMATION | CRYSTAL-STRUCTURE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BIOMOLECULES | LOW-ENERGY-ELECTRON | AMINO-ACID | SPECTROSCOPY | DIFFRACTION | OPTICS | SCATTERING | Physics - Chemical Physics
Journal Article
Organic & biomolecular chemistry, ISSN 1477-0520, 01/2007, Volume 5, Issue 2, pp. 324 - 332
Two carboxylic acid or N-(X)sulfonyl carboxamide groups were incorporated into calix[4]arene-crown-6 compounds to afford di-ionizable ligands for use in... 
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 05/2019, Volume 123, Issue 17, pp. 3831 - 3839
Conformers and near-IR-induced conformational transformations were studied for monomers of glycolamide isolated in low-temperature matrixes. Two conformational... 
ACID | APPROXIMATION | MOLECULAR-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | INTERNAL-ROTATION | CHEMISTRY, PHYSICAL | SPECTRUM | CONFORMERS
Journal Article
Journal of Organic Chemistry, ISSN 0022-3263, 02/2019, Volume 84, Issue 3, pp. 1218 - 1227
Thiosugars, sugars that have their endocyclic oxygen substituted for a sulfur atom, have been used as stable bioisosteres of naturally occurring glycans... 
SUBSTITUENT | SALACINOL | ELECTROSTATIC STABILIZATION | PURINE | BIOLOGICAL-ACTIVITY | RIBOSE | HYDROLYSIS | CHEMISTRY, ORGANIC | 4-THIO ANALOGS | OXOCARBENIUM IONS | CONFORMERS
Journal Article
Propellants, Explosives, Pyrotechnics, ISSN 0721-3115, 08/2016, Volume 41, Issue 4, pp. 713 - 718
D3 and C2 TATP structures interconvert at room temperature. Herein, an easy method to isolate both conformers is shown that consists of multiple... 
D3 and C2 TATP conformers | X-ray diffractogram | Raman | and C | TATP conformers | Raman spectroscopy | Analysis | Methods | Diffraction | Crystals
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 01/2011, Volume 50, Issue 3, pp. 749 - 753
Pulling the old switcheroo: Microporosity can be switched “on” and “off” in a crystalline molecular organic solid composed of cage molecules (see scheme). The... 
cooperative diffusion | conformers | microporous materials | molecular cages | CHEMISTRY, MULTIDISCIPLINARY | SORPTION | Porosity | Molecular Dynamics Simulation | Crystallization | Organic Chemicals - chemistry
Journal Article
Analyst, ISSN 0003-2654, 2007, Volume 132, Issue 9, pp. 842 - 864
High-Field Asymmetric Waveform Ion Mobility Spectrometry (FAIMS) and Differential Mobility Spectrometry (DMS) harness differences in ion mobility in low and... 
CHEMISTRY, ANALYTICAL | PATTERN-RECOGNITION | PHASE SEPARATIONS | GAS-CHROMATOGRAPHIC DETECTOR | UBIQUITIN CONFORMERS | DRINKING-WATER | MASS-SPECTROMETRY | ATMOSPHERIC-PRESSURE | VOLATILE ORGANIC-COMPOUNDS | PER-TRILLION LEVELS | ELECTROSPRAY-IONIZATION
Journal Article