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1
المؤلفون: István Kolossváry, András Aszódi, Markus J. Loferer
المصدر: Journal of Molecular Graphics and Modelling. 25:700-710
مصطلحات موضوعية: Models, Molecular, Mathematical optimization, Geometric analysis, Protein Conformation, Computer science, Proteins, Covariance, Computer Graphics and Computer-Aided Design, Range (mathematics), Search algorithm, Materials Chemistry, Thermodynamics, Computer Simulation, Pairwise comparison, Multidimensional scaling, Physical and Theoretical Chemistry, Databases, Protein, Conformational isomerism, Algorithm, Software, Spectroscopy, Eigenvalues and eigenvectors
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2
المصدر: The Journal of Chemical Physics. 120:11650-11657
مصطلحات موضوعية: Reaction rate, Hydrogen, chemistry, Proton, Deuterium, Muonium, Kinetic isotope effect, General Physics and Astronomy, chemistry.chemical_element, Physical and Theoretical Chemistry, Atomic physics, Maxima, Quantum tunnelling
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3
المؤلفون: Markus J. Loferer, Christian F. Schwenk, Bernd M. Rode
المصدر: Chemical Physics Letters. 382:460-465
مصطلحات موضوعية: Chemistry, Solvation, Ab initio, General Physics and Astronomy, QM/MM, Molecular dynamics, Chemical physics, Reaction dynamics, Ab initio quantum chemistry methods, Picosecond, Femtosecond, Physics::Atomic and Molecular Clusters, Physical chemistry, Physics::Chemical Physics, Physical and Theoretical Chemistry
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d8ae84a2a2898e2e62ed4d209ec36186
https://doi.org/10.1016/j .cplett.2003.10.043 -
4
المصدر: The Journal of Physical Chemistry B. 107:12013-12020
مصطلحات موضوعية: biology, Proton, Chemistry, Carbonic anhydrase II, Bicarbonate, Inorganic chemistry, Active site, Acceptor, Surfaces, Coatings and Films, chemistry.chemical_compound, Coupled cluster, Computational chemistry, Materials Chemistry, Hydration reaction, biology.protein, Molecule, Physical and Theoretical Chemistry
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5
المؤلفون: Anton Amann, Markus J. Loferer
المصدر: Crystal Engineering. 4:101-111
مصطلحات موضوعية: Phase transition, Van der Waals equation, Chemistry, Van der Waals surface, General Chemistry, Theorem of corresponding states, symbols.namesake, Operator (computer programming), Quantum mechanics, Phase rule, Materials Chemistry, symbols, Large deviations theory, Van der Waals radius
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6
المؤلفون: Fajar Rakhman Wibowo, Bernd Wellenzohn, Markus J. Loferer, Christine Rauch, Andreas F. Voegele, Michael Trieb, Klaus R. Liedl
المصدر: Journal of the American Chemical Society. 125(49)
مصطلحات موضوعية: Chemistry, Stereochemistry, General Chemistry, Methylation, DNA, DNA Methylation, Biochemistry, Kinetic control, Catalysis, Thermodynamic model, chemistry.chemical_compound, Molecular dynamics, Cytosine, Kinetics, Colloid and Surface Chemistry, Mole, Nucleic Acid Conformation, Thermodynamics, Computer Simulation
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7
المصدر: Journal of the American Chemical Society. 125(29)
مصطلحات موضوعية: Chemistry, Protein Conformation, Bicarbonate, Carbonic anhydrase II, Inorganic chemistry, Water, General Chemistry, Carbon Dioxide, Cyanate, Biochemistry, Carbonic Anhydrase II, Catalysis, Dissociation (chemistry), chemistry.chemical_compound, Bicarbonates, Structure-Activity Relationship, Zinc, Colloid and Surface Chemistry, Models, Chemical, Carbon dioxide, Peptide bond, Hydroxide, Thermodynamics, Computer Simulation
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8
المؤلفون: Klaus R. Liedl, Hannes H. Loeffler, Markus J. Loferer
المصدر: Journal of computational chemistry. 24(10)
مصطلحات موضوعية: Models, Molecular, Molecular Structure, Interface (Java), Chemistry, Phase (waves), Ab initio, Molecular Conformation, General Chemistry, Computational science, QM/MM, Computational Mathematics, Saddle point, Path (graph theory), Thermodynamics, Magnesium, Central processing unit, Cobamides, Gradient descent, Simulation, Mathematics
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9
المؤلفون: Markus J. Loferer, Klaus R. Liedl, Ben M Webb, Guy H Grant
المصدر: Journal of the American Chemical Society. 125(4)
مصطلحات موضوعية: Models, Molecular, Chemistry, Stereochemistry, Protein Conformation, Methylmalonyl-CoA mutase, Methylmalonyl-CoA Mutase, Stereoisomerism, General Chemistry, Isomerase, Biochemistry, Catalysis, Colloid and Surface Chemistry, Mutase, Side chain, Thermodynamics, Stereoselectivity, Acyl Coenzyme A, Isomerization
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10
المؤلفون: Rudolf H. Winger, Markus J. Loferer, Bernd Wellenzohn, Erwin Mayer, Christine Rauch, Michael Trieb, Klaus R. Liedl
المصدر: Journal of the American Chemical Society. 125(4)
مصطلحات موضوعية: Ligand, Stereochemistry, Base pair, Polymers, Oligonucleotides, Thermodynamic integration, Water, Hydrogen Bonding, General Chemistry, Crystal structure, DNA, Crystallography, X-Ray, Biochemistry, Binding constant, Catalysis, chemistry.chemical_compound, Nylons, Colloid and Surface Chemistry, chemistry, Polyamide, Molecule, Nucleic Acid Conformation, Computer Simulation, Pyrroles