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1دورية أكاديمية
المصدر: Scientific Data, Vol 10, Iss 1, Pp 1-14 (2023)
مصطلحات موضوعية: Science
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2052-4463
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المؤلفون: Nicholas R. Wurtz, James A. Johnson, Andrew Viet, Pravin S. Shirude, Vishweshwaraiah Baligar, Sudhakara Madduri, Daniel L. Cheney, Hyunsoo Park, John A. Lupisella, Mei-Yin Hsu, Mojgan Abousleiman, Michael A. Galella, Darpandeep Aulakh, Elizabeth A. Dierks, Ricardo A. Garcia, Jacek Ostrowski, Ellen K. Kick, Ruth R. Wexler
المصدر: ACS Med Chem Lett
مصطلحات موضوعية: Organic Chemistry, Drug Discovery, Biochemistry
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المصدر: The Journal of chemical physics. 156(19)
مصطلحات موضوعية: Solutions, Static Electricity, Solvents, General Physics and Astronomy, Water, Benzene, Physical and Theoretical Chemistry
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المصدر: The Journal of chemical physics. 154(22)
مصطلحات موضوعية: Physics, 010304 chemical physics, Artificial neural network, Message passing, Ab initio, General Physics and Astronomy, Electronic structure, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computational physics, law.invention, Dipole, Cartesian tensor, law, Component (UML), 0103 physical sciences, Cartesian coordinate system, Physics::Atomic Physics, Physical and Theoretical Chemistry
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مصطلحات موضوعية: General Chemical Engineering, Computation, Electrons, Electron, Library and Information Sciences, Molecular Dynamics Simulation, Overfitting, 01 natural sciences, Machine Learning, Molecular dynamics, 0103 physical sciences, Atom, Statistical physics, Quantum, Physics, 010304 chemical physics, Artificial neural network, Heuristic, Cheminformatics, Charge (physics), General Chemistry, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Neural Networks, Computer
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fa890f42f55701c5835778a00c909b9
https://doi.org/10.26434/chemrxiv.12980150.v1 -
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المصدر: Journal of Chemical Theory and Computation. 14:3004-3013
مصطلحات موضوعية: Physics, 010304 chemical physics, Thermodynamics, 02 engineering and technology, 021001 nanoscience & nanotechnology, Energy minimization, 01 natural sciences, Potential energy, Displacement (vector), Computer Science Applications, Organic molecules, symbols.namesake, Functional methods, 0103 physical sciences, symbols, Physical and Theoretical Chemistry, van der Waals force, 0210 nano-technology, Basis set
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المؤلفون: Doree F. Sitkoff, C. David Sherrill, Daniel G. A. Smith, Lori A. Burns, Jeffrey B. Schriber, Daniel L. Cheney, Dominic A. Sirianni
المصدر: The Journal of Chemical Physics. 154:234107
مصطلحات موضوعية: Physics, Speedup, 010304 chemical physics, Static Electricity, General Physics and Astronomy, Interaction energy, 010402 general chemistry, 01 natural sciences, London dispersion force, 0104 chemical sciences, Coupled cluster, 0103 physical sciences, Dispersion (optics), Quantum Theory, Limit (mathematics), Perturbation theory (quantum mechanics), Statistical physics, Physical and Theoretical Chemistry, Scaling, Algorithms
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المؤلفون: Jeffrey B. Schriber, Steven A. Spronk, C. David Sherrill, Daniel L. Cheney, Daniel R. Nascimento, Alexios Koutsoukas
المصدر: The Journal of Chemical Physics. 154:184110
مصطلحات موضوعية: Physics, Field (physics), Computation, Test set, Intermolecular force, Reference data (financial markets), Ab initio, General Physics and Astronomy, Context (language use), Statistical physics, Physical and Theoretical Chemistry, London dispersion force
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المصدر: Chemistry – A European Journal. 23:7887-7890
مصطلحات موضوعية: Stereochemistry, Static Electricity, Molecular Conformation, Crystallography, X-Ray, Ligands, 010402 general chemistry, 01 natural sciences, Drug protein interactions, Catalysis, chemistry.chemical_compound, 0103 physical sciences, Non-covalent interactions, Peptide bond, Perturbation theory, chemistry.chemical_classification, Halogen bond, 010304 chemical physics, Hydrogen bond, Aryl, Organic Chemistry, Hydrogen Bonding, General Chemistry, 0104 chemical sciences, chemistry, Factor Xa, Functional group, Quantum Theory, Thermodynamics, Factor Xa Inhibitors, Protein Binding
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المؤلفون: Dietmar A. Seiffert, Daniel L. Cheney, Swanee Jacutin-Porte, E. Scott Priestley, Anzhi Wei, Pancras C. Wong, Ruth R. Wexler, Ladziata Vladimir, Timothy M. Harper, Jiang Wen, Peter W. Glunz, Yan Zou, Xiaojun Zhang, Joseph M. Luettgen
المصدر: Bioorganic & Medicinal Chemistry Letters. 26:5051-5057
مصطلحات موضوعية: 0301 basic medicine, Macrocyclic Compounds, Stereochemistry, Clinical Biochemistry, Substituent, Pharmaceutical Science, Factor VIIa, Biochemistry, Thromboplastin, Cyclopropane, Sulfone, Structure-Activity Relationship, 03 medical and health sciences, chemistry.chemical_compound, Tissue factor, Dogs, 0302 clinical medicine, Drug Discovery, Animals, Humans, Thrombotic disease, Molecular Biology, Organic Chemistry, Metabolic stability, 030104 developmental biology, chemistry, Drug Design, 030220 oncology & carcinogenesis, Molecular Medicine