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

Relation: http://www.mdpi.com/1422-0067/15/1/401; https://doaj.org/toc/1422-0067

URL الوصول: https://doaj.org/article/03c8214875094a448e3e3bdc3b013cb6

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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6546a06595d007c1d02be09f9350564d
https://doi.org/10.1021/acs.jpca.2c02219

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 Sciences

مصطلحات 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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9d0942e5c4587b8b07f13611caca2b8
http://www.mdpi.com/1422-0067/15/1/401

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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffc5f0f55c723045c8f3fec27a01c5f5
https://doi.org/10.1021/jp3049907

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

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

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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14cc02b8d737a4b4120f9fd23c0d564b
https://doi.org/10.1063/1.4945817