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1دورية أكاديمية
المؤلفون: Rami Gherib, Hisham M. Dokainish, James W. Gauld
المصدر: International Journal of Molecular Sciences, Vol 15, Iss 1, Pp 401-422 (2013)
مصطلحات موضوعية: enzyme catalysis, density functional theory (DFT) cluster method, quantum mechanics/molecular mechanics (QM/MM), molecular dynamics (MD) simulations, molecular docking, Biology (General), QH301-705.5, Chemistry, QD1-999
وصف الملف: electronic resource
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المؤلفون: Rami Gherib, Scott N. Genin, Ilya G. Ryabinkin
المصدر: The Journal of Physical Chemistry A. 126:3947-3956
مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Physical and Theoretical Chemistry
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المؤلفون: James W. Gauld, Hisham Dokainish, Rami Gherib
المصدر: International Journal of Molecular Sciences, Vol 15, Iss 1, Pp 401-422 (2013)
Chemistry and Biochemistry Publications
International Journal of Molecular Sciencesمصطلحات موضوعية: Steric effects, Review, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, enzyme catalysis, Catalysis, Enzyme catalysis, Inorganic Chemistry, lcsh:Chemistry, 03 medical and health sciences, Molecular dynamics, Computational chemistry, Physical and Theoretical Chemistry, Molecular Biology, lcsh:QH301-705.5, Biochemistry, Biophysics, and Structural Biology, Spectroscopy, molecular dynamics (MD) simulations, 030304 developmental biology, 0303 health sciences, biology, Chemistry, Organic Chemistry, Computational Biology, Active site, Substrate (chemistry), General Medicine, molecular docking, Enzymes, 0104 chemical sciences, Computer Science Applications, lcsh:Biology (General), lcsh:QD1-999, Biocatalysis, density functional theory (DFT) cluster method, biology.protein, Biophysics, quantum mechanics/molecular mechanics (QM/MM), Quantum Theory, Thermodynamics, Density functional theory, MSRA
وصف الملف: application/pdf
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4
المؤلفون: Rami Gherib, James W. Gauld, WenJuan Huang
المصدر: The Journal of Physical Chemistry B. 116:8916-8929
مصطلحات موضوعية: Stereochemistry, Virulence, Molecular Dynamics Simulation, medicine.disease_cause, Substrate Specificity, QM/MM, Lactones, Bacterial Proteins, Catalytic Domain, Homoserine, Materials Chemistry, medicine, Signaling process, Physical and Theoretical Chemistry, Bacteria, biology, Chemistry, Active site, Pathogenic bacteria, Surfaces, Coatings and Films, Carbon-Sulfur Lyases, Quorum sensing, Biochemistry, Docking (molecular), Biocatalysis, biology.protein, Quantum Theory, Thermodynamics, Substrate specificity
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المؤلفون: Ilya G. Ryabinkin, Rami Gherib, Artur F. Izmaylov
مصطلحات موضوعية: Physics, Chemical Physics (physics.chem-ph), 010304 chemical physics, FOS: Physical sciences, Surface hopping, Conical surface, Conical intersection, Computational Physics (physics.comp-ph), 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, Vibronic coupling, Classical mechanics, Geometric phase, Quantum mechanics, Physics - Chemical Physics, 0103 physical sciences, Physical and Theoretical Chemistry, Adiabatic process, Wave function, Quantum, Physics - Computational Physics
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34e7ec961ab7cb1f56471dd05610e019
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6
المؤلفون: Eric A. C. Bushnell, James W. Gauld, Rami Gherib
المصدر: Chemistry and Biochemistry Publications
مصطلحات موضوعية: Models, Molecular, Chemistry, Allene, Oxide, Anthozoa, Stationary point, Surfaces, Coatings and Films, Gibbs free energy, Catalysis, Intramolecular Oxidoreductases, symbols.namesake, chemistry.chemical_compound, Biocatalysis, Computational chemistry, Materials Chemistry, symbols, Animals, Quantum Theory, Thermodynamics, Density functional theory, Physical and Theoretical Chemistry, Biochemistry, Biophysics, and Structural Biology
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::653a4b504a80348e7ce856c2b07bd390
https://scholar.uwindsor.ca/context/chemistrybiochemistrypub/article/1116/viewcontent/jp403405b.pdf -
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المؤلفون: Liyuan Ye, Artur F. Izmaylov, Rami Gherib, Ilya G. Ryabinkin
المصدر: The Journal of Chemical Physics. 144:154103
مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Coupling, Physics, Quantum Physics, 010304 chemical physics, Diagonal, Born–Oppenheimer approximation, FOS: Physical sciences, General Physics and Astronomy, Surface hopping, Conical surface, 010402 general chemistry, Kinetic energy, 01 natural sciences, Potential energy, 0104 chemical sciences, symbols.namesake, Physics - Chemical Physics, Quantum mechanics, 0103 physical sciences, symbols, Physical and Theoretical Chemistry, Quantum Physics (quant-ph), Adiabatic process