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1دورية أكاديمية
المؤلفون: Qiu, Yudong, Smith, Daniel GA, Boothroyd, Simon, Jang, Hyesu, Hahn, David F, Wagner, Jeffrey, Bannan, Caitlin C, Gokey, Trevor, Lim, Victoria T, Stern, Chaya D, Rizzi, Andrea, Tjanaka, Bryon, Tresadern, Gary, Lucas, Xavier, Shirts, Michael R, Gilson, Michael K, Chodera, John D, Bayly, Christopher I, Mobley, David L, Wang, Lee-Ping
المصدر: Journal of Chemical Theory and Computation. 17(10)
مصطلحات موضوعية: Benchmarking, Ecosystem, Humans, Ligands, Molecular Conformation, Petroselinum, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics
وصف الملف: application/pdf
الوصول الحر: https://escholarship.org/uc/item/46t0b6ztTest
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2دورية أكاديمية
المؤلفون: Ehrman, Jordan N, Lim, Victoria T, Bannan, Caitlin C, Thi, Nam, Kyu, Daisy Y, Mobley, David L
المصدر: Journal of Computer-Aided Molecular Design. 35(3)
مصطلحات موضوعية: Chemical Sciences, Theoretical and Computational Chemistry, Aza Compounds, Databases, Chemical, Models, Molecular, Molecular Conformation, Organic Chemicals, Physical Phenomena, Quantum Theory, Software, Structure-Activity Relationship, Thermodynamics, Molecular mechanics simulations, Force fields, Geometry optimization, Molecular modeling, Conformer comparison, Medicinal and Biomolecular Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
الوصول الحر: https://escholarship.org/uc/item/1sv7n82jTest
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3دورية أكاديمية
المؤلفون: Zanette, Camila, Bannan, Caitlin C, Bayly, Christopher I, Fass, Josh, Gilson, Michael K, Shirts, Michael R, Chodera, John D, Mobley, David L
المصدر: Journal of Chemical Theory and Computation. 15(1)
مصطلحات موضوعية: Chemical Sciences, Theoretical and Computational Chemistry, Bioengineering, Humans, Molecular Dynamics Simulation, Monte Carlo Method, Quantum Theory, Biochemistry and Cell Biology, Computer Software, Chemical Physics, Physical chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
الوصول الحر: https://escholarship.org/uc/item/9s6466x5Test
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4دورية أكاديمية
المؤلفون: Mobley, David L, Bannan, Caitlin C, Rizzi, Andrea, Bayly, Christopher I, Chodera, John D, Lim, Victoria T, Lim, Nathan M, Beauchamp, Kyle A, Slochower, David R, Shirts, Michael R, Gilson, Michael K, Eastman, Peter K
المصدر: Journal of Chemical Theory and Computation. 14(11)
مصطلحات موضوعية: Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics
وصف الملف: application/pdf
الوصول الحر: https://escholarship.org/uc/item/9x33x30rTest
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5دورية أكاديمية
المؤلفون: Bannan, Caitlin C, Mobley, David L, Skillman, A Geoffrey
المصدر: Journal of Computer-Aided Molecular Design. 32(10)
مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Theoretical and Computational Chemistry, Generic health relevance, Benzimidazoles, Machine Learning, Models, Chemical, Models, Theoretical, Molecular Structure, Normal Distribution, Quinazolines, Solutions, Thermodynamics, Water, pK(a), SAMPL6, Blind challenge, Gaussian process, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
الوصول الحر: https://escholarship.org/uc/item/97p9f476Test
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6دورية أكاديمية
المؤلفون: Bannan, Caitlin C, Burley, Kalistyn H, Chiu, Michael, Shirts, Michael R, Gilson, Michael K, Mobley, David L
المصدر: Journal of Computer-Aided Molecular Design. 30(11)
مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Bioengineering, Computer Simulation, Cyclohexanes, Drug Discovery, Models, Chemical, Molecular Structure, Pharmaceutical Preparations, Small Molecule Libraries, Solubility, Solvents, Thermodynamics, Uncertainty, Water, SAMPL, Distribution coefficient, Blind challenge, Free energy, Alchemical, Molecular simulation, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
الوصول الحر: https://escholarship.org/uc/item/5tm5k9pbTest
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7دورية أكاديمية
المؤلفون: Bannan, Caitlin C, Calabró, Gaetano, Kyu, Daisy Y, Mobley, David L
المصدر: Journal of Chemical Theory and Computation. 12(8)
مصطلحات موضوعية: Chemical Sciences, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics, Physical chemistry, Theoretical and computational chemistry
وصف الملف: application/pdf
الوصول الحر: https://escholarship.org/uc/item/7rp9031cTest
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8مؤتمر
المؤلفون: Bannan, Caitlin C., Mobley, David L.
مصطلحات موضوعية: Open Force Field Initiative, SMIRNOFF, chemical perception, atom typing, force fields, chemper, SMIRKS, SMARTS, smirnoff99Frosst, GAFF
العلاقة: https://youtu.be/e4P-OlW9WBYTest; https://github.com/openforcefield/smirnoff99FrosstTest; https://github.com/MobleyLab/chemperTest; https://zenodo.org/communities/openforcefieldTest; https://zenodo.org/record/3243672Test; https://doi.org/10.5281/zenodo.3243672Test; oai:zenodo.org:3243672
الإتاحة: https://doi.org/10.5281/zenodo.3243672Test
https://doi.org/10.13140/RG.2.2.18976.43521Test
https://doi.org/10.1021/acs.jctc.8b00821Test
https://doi.org/10.1021/acs.jctc.8b00640Test
https://doi.org/10.5281/zenodo.3243671Test
https://zenodo.org/record/3243672Test -
9مؤتمر
مصطلحات موضوعية: Open Force Field Initiative, SMIRNOFF, force field, valence, ForceBalance, impropers
العلاقة: https://youtu.be/7q6I5Yl1A9gTest; https://github.com/openforcefieldTest/; https://github.com/openforcefield/smirnoff99FrosstTest; https://github.com/leeping/forcebalanceTest; http://qcarchive.molssi.orgTest/; https://zenodo.org/communities/openforcefieldTest; https://zenodo.org/record/3243681Test; https://doi.org/10.5281/zenodo.3243681Test; oai:zenodo.org:3243681
الإتاحة: https://doi.org/10.5281/zenodo.3243681Test
https://doi.org/10.13140/RG.2.2.11216.97289Test
https://doi.org/10.5281/zenodo.3243680Test
https://zenodo.org/record/3243681Test -
10مؤتمر
المؤلفون: Ehrman, Jordan N., Bannan, Caitlin C., Lim, Victoria T., Thi, Nam, Kyu, Daisy Y., Mobley, David L.
مصطلحات موضوعية: force fields, molecular modeling, OpenFF, computational chemistry
العلاقة: info:eu-repo/grantAgreement/NIH/NATIONAL_INSTITUTE_OF_GENERAL_MEDICAL_SCIENCES/1R01GM108889-01/; https://zenodo.org/communities/openforcefieldTest; https://zenodo.org/record/3385278Test; https://doi.org/10.5281/zenodo.3385278Test; oai:zenodo.org:3385278
الإتاحة: https://doi.org/10.5281/zenodo.3385278Test
https://doi.org/10.5281/zenodo.3385277Test
https://zenodo.org/record/3385278Test