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PLoS ONE, ISSN 1932-6203, 06/2018, Volume 13, Issue 6, pp. e0198476 - e0198476
.... Computational chemistry has led to the development of new tools that predict molecular properties related to pharmacological potential... 
POTENTIAL-DRUG TARGET | INTESTINAL-ABSORPTION | ENERGY | EPIISOPILOTURINE | PERMEABILITY | MULTIDISCIPLINARY SCIENCES | ELECTRONEGATIVITY | AUTOMATED DOCKING | DENSITY-FUNCTIONAL THEORY | CARBON NANOTUBES | DISCOVERY | Schistosoma mansoni - drug effects | Alkaloids - pharmacology | Plant Extracts - pharmacology | 4-Butyrolactone - pharmacology | Imidazoles - chemistry | Models, Molecular | Imidazoles - pharmacology | Anthelmintics - chemistry | Thermodynamics | Quantum Theory | Animals | Anthelmintics - pharmacology | 4-Butyrolactone - chemistry | Molecular Docking Simulation | 4-Butyrolactone - analogs & derivatives | Pilocarpus - chemistry | Alkaloids - chemistry | Pharmacology, Experimental | Pharmacognosy | Imidazole | Anthelmintics | Chemical properties | Research | Plant metabolites | Pharmaceutical chemistry | Histone deacetylase | Biotechnology | Quantum chemistry | Disease | Toxicity | Praziquantel | Arginase | Thioredoxin | Isomers | Optimization | Molecular docking | Alkaloids | Computational chemistry | Schistosomiasis | Carcinogens | Metabolites | Glutathione reductase | Mathematical models | Libraries | Pharmaceutical sciences | Glutathione | Enzymes | Excretion | Adenosine | Research & development--R&D | Pharmacology | Permeability | Phosphorylase | Molecular chains | Organic chemistry | Chemistry | Properties (attributes) | 5'-Methylthioadenosine phosphorylase | Uridine phosphorylase | Computer applications | Uridine | Software | Reductase | Index Medicus | Research & development | R&D
Journal Article
2009, ISBN 9783527320325, xviii, 455
This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with... 
Materials science | Catalysis
Book
Journal Article
Journal Article
Journal of Dentistry, ISSN 0300-5712, 2014, Volume 42, Issue 9, pp. 1105 - 1114
Journal Article
Molecules (Basel, Switzerland), ISSN 1420-3049, 2017, Volume 22, Issue 4, p. 596
The hydrogen bond (H bond) is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding... 
Nuclear density maps | Neutron crystallography | Solvent networks | Structural enzymology | Hydrogen bond | X-RAY CRYSTALLOGRAPHY | CRYSTAL-STRUCTURE | CARBONIC-ANHYDRASE II | SUB-ATOMIC-RESOLUTION | CHEMISTRY, ORGANIC | structural enzymology | DIISOPROPYL FLUOROPHOSPHATASE | nuclear density maps | CARBOHYDRATE-BINDING MODULES | MEDIATED PROTON-TRANSFER | solvent networks | PHOTOACTIVE YELLOW PROTEIN | HIV-1 PROTEASE | D-XYLOSE ISOMERASE | hydrogen bond | neutron crystallography | Enzymes - chemistry | Hydroxides - chemistry | Oxidation-Reduction | Solvents - chemistry | Humans | Molecular Conformation | Models, Molecular | Neutrons | Substrate Specificity | Crystallography, X-Ray | Hydrogen - chemistry | Macromolecular Substances - chemistry | Proteins - metabolism | Hydrogen Bonding | Water - chemistry | Protein Binding | Ligands | Proteins - chemistry | Onium Compounds - chemistry | Enzymes - metabolism | Binding | Solvents | Macromolecules | Amino acids | Electrostatic properties | Drug development | Crystallography | Hydrogen bonding | X-ray crystallography | Magnetic resonance spectroscopy | Proteins | Computational chemistry | Organic chemistry | Hydrogen bonds | Computer applications | Protonation | Catalysis | NMR spectroscopy | Reaction mechanisms | Protein structure | Electrostatics | Hydrogen ion concentration | Biological Science | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | BASIC BIOLOGICAL SCIENCES | neutron crystallography, protein structure | Biological Sciences | Naturvetenskap | Biokemi och molekylärbiologi | Biochemistry and Molecular Biology | Biologi | Natural Sciences
Journal Article
Journal Article
Chemistry : a European journal, ISSN 0947-6539, 2018, Volume 24, Issue 12, p. n/a
The known chemistry of the actinide series is dominated by that of uranium and thorium, but recent experimental and computational studies of the highly radioactive elements beyond uranium are bringing... 
actinides | density functional calculations | covalency | computational chemistry | organometallic chemistry | Computational chemistry | Chemistry | Uranium | Actinides | Quantum chemistry | Computer applications | Radioisotopes | Thorium
Journal Article
Molecular cell, ISSN 1097-2765, 2017, Volume 67, Issue 5, pp. 837 - 852.e7
Topologically associating domains (TADs), CTCF loop domains, and A/B compartments have been identified as important structural and functional components of 3D... 
transcription | Hi-C | TAD | loop | compartment | CTCF | insulator | epigenetics | TOPOLOGY | SYSTEM | PROMOTERS | INITIATION | BIOCHEMISTRY & MOLECULAR BIOLOGY | ARCHITECTURE | PROVIDES | DOMAINS | GENOME | CTCF SITES | REVEALS | CELL BIOLOGY | Chromatin - metabolism | Histones - chemistry | Caenorhabditis elegans Proteins - chemistry | Humans | Caenorhabditis elegans Proteins - metabolism | Structure-Activity Relationship | Drosophila Proteins - metabolism | Drosophila melanogaster - genetics | Arabidopsis Proteins - metabolism | Drosophila melanogaster - metabolism | DNA, Plant - chemistry | Computer Simulation | Transcription, Genetic | Nucleic Acid Conformation | DNA, Plant - genetics | Chromatin - chemistry | Arabidopsis Proteins - genetics | Caenorhabditis elegans - metabolism | Chromosomal Proteins, Non-Histone - metabolism | Caenorhabditis elegans - genetics | Chromatin Assembly and Disassembly | DNA - metabolism | Drosophila Proteins - chemistry | DNA, Plant - metabolism | Arabidopsis - metabolism | Chromosomal Proteins, Non-Histone - genetics | Arabidopsis - genetics | DNA - genetics | DNA - chemistry | Animals | Histones - genetics | Arabidopsis Proteins - chemistry | Models, Biological | Protein Conformation | Drosophila Proteins - genetics | Histones - metabolism | Caenorhabditis elegans Proteins - genetics | Chromatin - genetics | Chromosomal Proteins, Non-Histone - chemistry | Arabidopsis thaliana | Chromatin | Epigenetic inheritance
Journal Article
Michigan Academician, ISSN 0026-2005, 03/2013, Volume 41, Issue 2, p. 127
Journal Article