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1Academic Journal
المؤلفون: Wenbo Li, Georgina C. Girt, Ashish Radadiya, James J. P. Stewart, Nigel G. J. Richards, James H. Naismith
المصدر: Open Biology, Vol 13, Iss 1 (2023)
مصطلحات موضوعية: C-nucleoside, X-ray crystallography, formycin, biosynthesis, Biology (General), QH301-705.5
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2046-2441
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2Academic Journal
المؤلفون: Wenbo Li, Georgina C. Girt, Ashish Radadiya, James J. P. Stewart, Nigel G. J. Richards, James H. Naismith
مصطلحات موضوعية: Structural Biology, C-nucleoside, X-ray crystallography, formycin, biosynthesis
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3
المؤلفون: James J. P. Stewart, Anna C. Stewart
Relation: https://doi.org/10.5281/zenodo.8367859; https://doi.org/10.5281/zenodo.8367860; oai:zenodo.org:8367860
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4
المؤلفون: null Wenbo Li, null Georgina C. Girt, null Ashish Radadiya, null James J. P. Stewart, null Nigel G. J. Richards, null James H. Naismith
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5
المؤلفون: James J. P. Stewart, Máximo Barón
المصدر: Canadian Journal of Chemistry. 98:616-622
مصطلحات موضوعية: Moment (mathematics), Crystal, Dipole, Condensed matter physics, 010405 organic chemistry, Chemistry, Organic Chemistry, Zero (complex analysis), General Chemistry, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences
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6
المؤلفون: Aurelio Rodríguez, Daniel Peláez, Robin J. Shannon, Pablo G. Tahoces, Roberto Rodríguez-Fernández, David R. Glowacki, Sabine Kopec, Emilio Martínez-Núñez, James J. P. Stewart, George L. Barnes, Saulo A. Vázquez
المساهمون: Universidade de Santiago de Compostela. Departamento de Electrónica e Computación, Universidade de Santiago de Compostela. Departamento de Química Física
المصدر: Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instnameمصطلحات موضوعية: MD simulations, Source code, 010304 chemical physics, business.industry, Programming language, Computer science, media_common.quotation_subject, Reaction mechanisms, Graph theory, General Chemistry, 010402 general chemistry, computer.software_genre, 01 natural sciences, 0104 chemical sciences, Computational Mathematics, Kinetics, Open source, Index (publishing), Search algorithm, 0103 physical sciences, Web application, business, computer, media_common
وصف الملف: application/pdf
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المؤلفون: Emilio Martínez-Núñez, Aurelio Rodríguez, James J. P. Stewart, Roberto Rodríguez-Fernández, George L. Barnes, Saulo A. Vázquez
المصدر: Journal of Computational Chemistry. 39:1922-1930
مصطلحات موضوعية: Source code, 010304 chemical physics, Computer science, business.industry, media_common.quotation_subject, Interface (computing), Ab initio, Graph theory, General Chemistry, 010402 general chemistry, 01 natural sciences, Potential energy, 0104 chemical sciences, Computational science, Maxima and minima, Computational Mathematics, Software, 0103 physical sciences, Kinetic Monte Carlo, business, media_common
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8
المؤلفون: James J. P. Stewart
المصدر: Journal of Molecular Modeling
مصطلحات موضوعية: Models, Molecular, MOPAC, Intrinsic reaction coordinate (IRC), Static Electricity, Catalytic cycle, 010402 general chemistry, 01 natural sciences, Catalysis, Inorganic Chemistry, α-chymotrypsin, Computational chemistry, PM7, Catalytic Domain, 0103 physical sciences, Catalytic triad, Met192, Chymotrypsin, Buried aspartate, Physical and Theoretical Chemistry, Original Paper, Binding Sites, 010304 chemical physics, Hydrogen bond, Chemistry, Hydrolysis, Organic Chemistry, Transition states, Water, Hydrogen Bonding, Transition state, 0104 chemical sciences, Computer Science Applications, Enzymes, Protease, Kinetics, Computational Theory and Mathematics, Oxyanion hole, Covalent bond, Potential energy surface, Biocatalysis
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9
المؤلفون: Benoit Leblanc, Philippe Ungerer, Paul Saxe, Xavier Rozanska, James J. P. Stewart, Erich Wimmer, Clive M. Freeman
المصدر: Journal of Chemical & Engineering Data. 59:3136-3143
مصطلحات موضوعية: Physics, NDDO, General Chemical Engineering, Zero-point energy, Thermodynamics, General Chemistry, Material Design, Ideal gas, Gibbs free energy, Organic molecules, Vibration, symbols.namesake, symbols, Entropy (information theory), Statistical physics
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10
المؤلفون: James J. P. Stewart
المصدر: Journal of Molecular Modeling
مصطلحات موضوعية: Reaction mechanism, Noncovalent interactions, Stereochemistry, MOPAC, Binding energy, 010402 general chemistry, 01 natural sciences, Catalysis, Substrate Specificity, Docking, Inorganic Chemistry, Computational chemistry, PM7, 0103 physical sciences, Humans, Non-covalent interactions, Nucleotide, Physical and Theoretical Chemistry, Binding site, chemistry.chemical_classification, Original Paper, Residue (complex analysis), Binding Sites, 010304 chemical physics, Organic Chemistry, Deoxyguanine Nucleotides, Binding, Phosphoric Monoester Hydrolases, MTH1, Nucleotide hydrolysis, 0104 chemical sciences, Computer Science Applications, DNA Repair Enzymes, Models, Chemical, Computational Theory and Mathematics, chemistry, Docking (molecular), Thermodynamics, Enzyme specificity, Software
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11
المصدر: Journal of Molecular Modeling
مصطلحات موضوعية: Models, Molecular, Work (thermodynamics), Hydrogen, Guanosine Monophosphate, chemistry.chemical_element, 010402 general chemistry, Crystallography, X-Ray, 01 natural sciences, Catalysis, Substrate Specificity, Inorganic Chemistry, Binding site, Protein Domains, Computational chemistry, Ionization, Catalytic Domain, PM7, 0103 physical sciences, Molecule, Humans, Physical and Theoretical Chemistry, Original Paper, Binding Sites, 010304 chemical physics, Molecular Structure, Hydrogen bond, Chemistry, Hydrolysis, Organic Chemistry, Substrate (chemistry), Charge density, Computational Biology, Hydrogen Bonding, Hydrogen atom, Phosphoric Monoester Hydrolases, 0104 chemical sciences, Computer Science Applications, MTH1, Salt bridges, DNA Repair Enzymes, Computational Theory and Mathematics, Nudix box, Chemical physics, Enzyme, Thermodynamics, Protein Binding, 8-oxo-dGMP
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12
المؤلفون: James J. P. Stewart
المصدر: Journal of Molecular Modeling
مصطلحات موضوعية: Hydrogen bonding, Solid-state, Unit cell, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Catalysis, Solid state, Inorganic Chemistry, PM6, Computational chemistry, Range (statistics), Periodic boundary conditions, Physical and Theoretical Chemistry, Original Paper, Minerals, Molecular Structure, Chemistry, Organic Chemistry, Reproducibility of Results, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Computer Science Applications, Models, Chemical, Computational Theory and Mathematics, Thermodynamics, Crystallization, 0210 nano-technology, Biological system
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13
المؤلفون: James J. P. Stewart
المصدر: Journal of Molecular Modeling
مصطلحات موضوعية: Models, Molecular, NDDO, Molecular Conformation, Thermodynamics, Parameterized complexity, Parameterization, Electrons, 010402 general chemistry, 01 natural sciences, Catalysis, Inorganic Chemistry, Turn (biochemistry), PM6, Software Design, Computational chemistry, Physical and Theoretical Chemistry, Ions, Original Paper, 010405 organic chemistry, Chemistry, Organic Chemistry, Water, Hydrogen Bonding, Transition metals, Elements, Standard enthalpy of formation, 0104 chemical sciences, Computer Science Applications, Term (time), Pyrimidines, Computational Theory and Mathematics, Dimerization
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14
المؤلفون: James J. P. Stewart, Nicholas J. Mason, Matthew J. Harvey, Peter Murray-Rust, Andrew McLean, Henry Rzepa
المصدر: Journal of Cheminformatics
مصطلحات موضوعية: Technology, Computer science, Chemistry, Multidisciplinary, DSPACE, Library and Information Sciences, 010402 general chemistry, 01 natural sciences, Annotation, Metadata standards, RDM, Schema (psychology), Digital repositories, Physical and Theoretical Chemistry, Persistent identifier, Information retrieval, Science & Technology, Computer Science, Information Systems, Data discovery, Computer Graphics and Computer-Aided Design, 0104 chemical sciences, Computer Science Applications, WEB, Metadata, Curation, 010404 medicinal & biomolecular chemistry, Chemistry, Cheminformatics, Physical Sciences, Computer Science, Computer Science, Interdisciplinary Applications, Research Article
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15
المصدر: Journal of Computational Chemistry. 27:1101-1111
مصطلحات موضوعية: Ions, Physics, General Chemistry, Elements, Standard enthalpy of formation, Bond length, Computational Mathematics, symbols.namesake, Dipole, Molecular geometry, Models, Chemical, Ionization, Atom, symbols, Molecular orbital, Atomic physics, Debye
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16
المؤلفون: James J. P. Stewart
المصدر: Journal of Physical and Chemical Reference Data. 33:713-724
مصطلحات موضوعية: Computational chemistry, Chemistry, Thermochemistry, General Physics and Astronomy, General Chemistry, Physical and Theoretical Chemistry, Standard enthalpy of formation
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17
المؤلفون: Fernando Nogueira, James J. P. Stewart, Xavier Andrade, Miguel A. L. Marques, Micael J. T. Oliveira, Angel Rubio, Joaquim Jornet-Somoza, Joseba Alberdi-Rodriguez, Bruce F. Milne
المساهمون: Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Universidade Nova de Lisboa = NOVA University Lisbon (NOVA), Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Centro de Física da Universidade de Coimbra (CFisUC), Universidade de Coimbra [Coimbra], Université de Liège, Stewart Computational Chemistry, CEIT and Tecnun, Universidad de Navarra [Pamplona] (UNAV), Eusko Jaurlaritza, Ministerio de Economía y Competitividad (España), Generalitat de Catalunya, European Commission, Universidad del País Vasco, European Research Council, Fundação para a Ciência e a Tecnologia (Portugal), Donostia International Physics Center, CSIC-UPV - Centro de Física de Materiales (CFM), National Institutes of Health (US)
المصدر: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (40), pp.26599-26606. ⟨10.1039/c5cp03392f⟩
Digital.CSIC. Repositorio Institucional del CSIC
instname
Physical chemistry, chemical physics 17(40), 26599-26606 (2015). doi:10.1039/C5CP03392Fمصطلحات موضوعية: Chlorophyll, Models, Molecular, Optical Phenomena, Absorption spectroscopy, Color, General Physics and Astronomy, Viridiplantae, Photochemistry, Article, Spectral line, chemistry.chemical_compound, [SPI]Engineering Sciences [physics], [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Absorption (electromagnetic radiation), ComputingMilieux_MISCELLANEOUS, [PHYS]Physics [physics], Chemistry, Time-dependent density functional theory, Chromophore, Optical phenomena, Chemical physics, ddc:540, Quantum Theory, Visible spectrum
وصف الملف: application/pdf
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18
المؤلفون: Kelly J. McGee, James J. P. Stewart, Benjamin P. Martin, Christopher J. Brandon, Sonja B. Braun-Sand
مصطلحات موضوعية: Models, Molecular, Chemistry, Protein Conformation, Organic Chemistry, Protein Data Bank (RCSB PDB), A protein, Proteins, Hydrogen Bonding, computer.file_format, Protein Data Bank, Catalysis, Protein tertiary structure, Article, Computer Science Applications, Structure and function, Inorganic Chemistry, Crystallography, Protein structure, Computational Theory and Mathematics, Data bank, Statistical physics, Physical and Theoretical Chemistry, Databases, Protein, computer
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19
المصدر: Proteins
مصطلحات موضوعية: Models, Molecular, PDB, Protein Conformation, Protein Data Bank (RCSB PDB), 010402 general chemistry, Energy minimization, Crystallography, X-Ray, 01 natural sciences, Biochemistry, Article, Protein structure, Structural Biology, PM7, 0103 physical sciences, Non-covalent interactions, errors, Databases, Protein, Molecular Biology, chemistry.chemical_classification, 010304 chemical physics, Drop (liquid), Computational Biology, Proteins, Reproducibility of Results, Structure validation, computer.file_format, Articles, Protein Data Bank, Standard enthalpy of formation, 0104 chemical sciences, X‐ray structures, Crystallography, semiempirical, chemistry, Chemical physics, Thermodynamics, geometry optimization, protein, computer
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20
المؤلفون: James J. P. Stewart, Victor I. Danilov, James L. Alderfer, Andrzej Leś
المصدر: Chemical Physics Letters. 328:75-82
مصطلحات موضوعية: chemistry.chemical_compound, Pyrimidine, chemistry, Computational chemistry, Stereochemistry, Ultraviolet light, General Physics and Astronomy, Trans conformation, heterocyclic compounds, Physical and Theoretical Chemistry, Tautomer, Cytosine, Gas phase
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