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1دورية أكاديمية
المصدر: F1000Research, Vol 9 (2020)
وصف الملف: electronic resource
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المؤلفون: Simon Boothroyd, Pavan Kumar Behara, Owen C. Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey R. Wagner, Joshua T. Horton, David L. Dotson, Matthew W. Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel J. Cole, Michael K. Gilson, John D. Chodera, Christopher I. Bayly, Michael R. Shirts, David L. Mobley
المصدر: Journal of chemical theory and computation, vol 19, iss 11
مصطلحات موضوعية: Computer Software, Benchmarking, Chemical Physics, Theoretical and Computational Chemistry, Entropy, Proteins, Thermodynamics, Biochemistry and Cell Biology, Physical and Theoretical Chemistry, Ligands, Computer Science Applications
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb71789c7555db802bd690b7ec3bb1ad
https://escholarship.org/uc/item/35b7v1pz -
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المؤلفون: David F. Hahn, Christopher I. Bayly, Melissa L Boby, Hannah E. Bruce Macdonald, John D. Chodera, Vytautas Gapsys, Antonia S. J. S. Mey, David L. Mobley, Laura Perez Benito, Christina E. M. Schindler, Gary Tresadern, Gregory L. Warren
المصدر: Living Journal of Computational Molecular Science. 4
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::b5693453099c24d8dea9ee86db1c6ee1
https://doi.org/10.33011/livecoms.4.1.1497 -
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المؤلفون: Michael K. Gilson, John D. Chodera, Bryon Tjanaka, Daniel A. Smith, Caitlin C. Bannan, Hyesu Jang, Michael R. Shirts, Yudong Qiu, Chaya D. Stern, Trevor Gokey, Lee-Ping Wang, Xavier Lucas, Victoria T. Lim, Christopher I. Bayly, David F. Hahn, Simon Boothroyd, David L. Mobley, Gary Tresadern, Andrea Rizzi, Jeffrey R. Wagner
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Physics, Training set, Molecular Conformation, Benchmarking, Ligands, Potential energy, Data type, Small molecule, Force field (chemistry), Article, Computer Science Applications, Humans, Free energies, Petroselinum, Statistical physics, Physical and Theoretical Chemistry, Quantum, Ecosystem
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52338355a022b64066c79c1a5a224008
https://europepmc.org/articles/PMC8511297/ -
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المؤلفون: Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2894c07fae81a3ec8972bd475567e204
https://doi.org/10.26434/chemrxiv-2021-l070l-v4 -
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المؤلفون: John D. Chodera, Victoria T. Lim, Caitlin C. Bannan, Andrea Rizzi, Kyle A. Beauchamp, Christopher I. Bayly, Nathan M. Lim, Michael R. Shirts, Peter Eastman, David L. Mobley, David R. Slochower, Michael K. Gilson
المصدر: Journal of chemical theory and computation, vol 14, iss 11
مصطلحات موضوعية: 0301 basic medicine, Physics, Chemical Physics, Valence (chemistry), 010304 chemical physics, Discrete set, Dihedral angle, 01 natural sciences, Article, Force field (chemistry), Computer Science Applications, Computer Software, 03 medical and health sciences, chemistry.chemical_compound, 030104 developmental biology, Chemical bond, chemistry, Theoretical and Computational Chemistry, 0103 physical sciences, Atom, Molecule, Molecular graph, Biochemistry and Cell Biology, Statistical physics, Physical and Theoretical Chemistry
وصف الملف: application/pdf
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المؤلفون: Daniel G. A. Smith, John D. Chodera, David L. Mobley, Josh Fass, Lee-Ping Wang, Christopher I. Bayly, Chaya D. Stern
مصطلحات موضوعية: Steric effects, Partial charge, Energy profile, Chemical physics, Intramolecular force, Torsion (mechanics), Molecule, Small molecule, Bond order
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::1792f1f58a661051542d40894d7e0602
https://doi.org/10.1101/2020.08.27.270934 -
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المؤلفون: Paul S. Nerenberg, Michael K. Gilson, Hyesu Jang, Michael Schauperl, Christopher I. Bayly, David L. Mobley, Lee-Ping Wang
المصدر: Commun Chem
Communications chemistry, vol 3, iss 1
Communications Chemistry, Vol 3, Iss 1, Pp 1-11 (2020)مصطلحات موضوعية: Physics, 010304 chemical physics, Polarity (physics), Phase (waves), General Chemistry, 010402 general chemistry, 01 natural sciences, Biochemistry, Molecular physics, Force field (chemistry), Small set, Article, 0104 chemical sciences, lcsh:Chemistry, Molecular dynamics, Partial charge, lcsh:QD1-999, Yield (chemistry), 0103 physical sciences, Materials Chemistry, Environmental Chemistry, Molecule
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e5cce2b27246bf8a5e4790733b0480e
https://europepmc.org/articles/PMC8204736/ -
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المؤلفون: Paul S. Nerenberg, Michael Schauperl, Hyesu Jang, Michael K. Gilson, David L. Mobley, Lee-Ping Wang, Christopher I. Bayly
مصطلحات موضوعية: Physics, Partial charge, Dipole, Molecular dynamics, Observable, Charge (physics), Context (language use), Dielectric, Molecular physics, Force field (chemistry)
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32752a9b80bb6bfb86d0ec0960860370
https://doi.org/10.26434/chemrxiv.10072799