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1دورية أكاديمية
المؤلفون: Amezcua, Martin, Setiadi, Jeffry, Ge, Yunhui, Mobley, David L
المصدر: Journal of Computer-Aided Molecular Design. 36(10)
مصطلحات موضوعية: Macromolecular and Materials Chemistry, Organic Chemistry, Chemical Sciences, Bioengineering, Humans, Ligands, Thermodynamics, Protein Binding, Molecular Dynamics Simulation, Proteins, Retrospective Studies, Pharmaceutical Preparations, Host-guest binding, Free energy, Binding affinity, SAMPL, Blind challenge, Octaacid, Cucurbituril, Host–guest binding, Medicinal and Biomolecular Chemistry, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/6tg9962k
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2دورية أكاديمية
المؤلفون: Grosjean, Harold, Işık, Mehtap, Aimon, Anthony, Mobley, David, Chodera, John, von Delft, Frank, Biggin, Philip C
المصدر: Journal of Computer-Aided Molecular Design. 36(4)
مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, 5.1 Pharmaceuticals, Development of treatments and therapeutic interventions, Generic health relevance, Binding Sites, Drug Design, Ligands, Protein Binding, Proteins, Pleckstrin-homology domain interacting protein, Bromodomain, Fragment-based drug design, Crystallography, High-throughput screening, SAMPL challenge, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/33m7p4xn
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3دورية أكاديمية
المؤلفون: Bahr, Matthew N, Nandkeolyar, Aakankschit, Kenna, John K, Nevins, Neysa, Da Vià, Luigi, Işık, Mehtap, Chodera, John D, Mobley, David L
المصدر: Journal of Computer-Aided Molecular Design. 35(11)
مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Bioengineering, Generic health relevance, Automation, Drug Discovery, Ligands, Models, Chemical, Molecular Structure, Pharmaceutical Preparations, Proteins, High throughput experimentation, Distribution coefficients, Acid dissociation constants, pH-solubility profiles, SAMPL, Blind prediction challenge, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/5z64p06h
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4دورية أكاديمية
المؤلفون: Bergazin, Teresa Danielle, Tielker, Nicolas, Zhang, Yingying, Mao, Junjun, Gunner, MR, Francisco, Karol, Ballatore, Carlo, Kast, Stefan M, Mobley, David L
المصدر: Journal of Computer-Aided Molecular Design. 35(7)
مصطلحات موضوعية: Bioengineering, Computational Biology, Computer Simulation, Drug Design, Entropy, Humans, Ligands, Models, Chemical, Models, Statistical, Octanols, Quantum Theory, Software, Solubility, Solvents, Sulfonamides, Thermodynamics, Water, log P, SAMPL, Free energy calculations, pK(a), log P, pK a, Medicinal and Biomolecular Chemistry, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/7jx3t5wg
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5دورية أكاديمية
المؤلفون: Işık, Mehtap, Rustenburg, Ariën S, Rizzi, Andrea, Gunner, MR, Mobley, David L, Chodera, John D
المصدر: Journal of Computer-Aided Molecular Design. 35(2)
مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Algorithms, Computer Simulation, Ligands, Models, Chemical, Molecular Structure, Proteins, Software, Solubility, Solvents, Thermodynamics, SAMPL, Blind prediction challenge, Acid dissociation constant, pK(a), Small molecule, Macroscopic pK(a), Microscopic pK(a), Macroscopic protonation state, Microscopic protonation state, Macroscopic pK a, Microscopic pK a, pK a, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/6s00h3w8
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6دورية أكاديمية
المؤلفون: Kellett, K, Slochower, DR, Schauperl, M, Duggan, BM, Gilson, MK
المصدر: Journal of Computer-Aided Molecular Design. 35(1)
مصطلحات موضوعية: Cyclodextrins, Cyclohexanols, Entropy, Molecular Structure, Rimantadine, Thermodynamics, beta-Cyclodextrins, SAMPL, Host-guest, Cyclodextrin, ITC, NMR, Host–guest, Medicinal and Biomolecular Chemistry, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/75j503vm
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7دورية أكاديمية
المؤلفون: Amezcua, Martin, El Khoury, Léa, Mobley, David L
المصدر: Journal of Computer-Aided Molecular Design. 35(1)
مصطلحات موضوعية: Macromolecular and Materials Chemistry, Medicinal and Biomolecular Chemistry, Organic Chemistry, Chemical Sciences, Bioengineering, Computer-Aided Design, Entropy, Humans, Ligands, Macrocyclic Compounds, Molecular Dynamics Simulation, Molecular Structure, Protein Binding, Proteins, Thermodynamics, Host–, guest binding, Free energy, Binding affinity, SAMPL, Blind challenge, OctaAcid, Cyclodextrin, Cucurbituril, Host–guest binding, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/16x557zg
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8دورية أكاديمية
المصدر: Journal of Computer-Aided Molecular Design. 34(4)
مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Bioengineering, Computer Simulation, Drug Discovery, Models, Chemical, Octanols, Solubility, Solvents, Thermodynamics, Water, Octanol-water partition coefficient, log P, Blind prediction challenge, SAMPL, Kinase inhibitor fragments, 4-Aminoquinazoline, Potentiometric log P measurement, Octanol–water partition coefficient, Potentiometric log P measurement, log P, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/9pt2d7ck
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9دورية أكاديمية
المؤلفون: Işık, Mehtap, Bergazin, Teresa Danielle, Fox, Thomas, Rizzi, Andrea, Chodera, John D, Mobley, David L
المصدر: Journal of Computer-Aided Molecular Design. 34(4)
مصطلحات موضوعية: Bioengineering, Cyclohexanes, Models, Chemical, Molecular Dynamics Simulation, Molecular Structure, Octanols, Quantum Theory, Solubility, Solvents, Thermodynamics, Water, Octanol-water partition coefficient, log P, Blind prediction challenge, SAMPL, Free energy calculations, Solvation modeling, Octanol–water partition coefficient, log P, Medicinal and Biomolecular Chemistry, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/7pp176bv
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10دورية أكاديمية
المؤلفون: Işık, Mehtap, Levorse, Dorothy, Rustenburg, Ariën S, Ndukwe, Ikenna E, Wang, Heather, Wang, Xiao, Reibarkh, Mikhail, Martin, Gary E, Makarov, Alexey A, Mobley, David L, Rhodes, Timothy, Chodera, John D
المصدر: Journal of Computer-Aided Molecular Design. 32(10)
مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Bioengineering, Heterocyclic Compounds, 1-Ring, Heterocyclic Compounds, 2-Ring, Hydrogen-Ion Concentration, Models, Chemical, Models, Molecular, Protein Kinase Inhibitors, Small Molecule Libraries, Solvents, Thermodynamics, Ultraviolet Rays, Water, Acid dissociation constants, Spectrophotometric pK(a) measurement, Blind prediction challenge, SAMPL, Macroscopic pK(a), Microscopic pK(a), Macroscopic protonation state, Microscopic protonation state, Macroscopic pK a, Microscopic pK a, Spectrophotometric pK a measurement, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/9415g5d6