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1Academic Journal
المؤلفون: Jeffry Setiadi, Simon Boothroyd, David R. Slochower, David L. Dotson, Matthew W. Thompson, Jeffrey R. Wagner, Lee-Ping Wang, Michael K. Gilson
مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Immunology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, widely used technologies, virtual compound screening, uncertain protonation states, stage drug discovery, optimized generalized born, gained popularity due, force field parameters, also avoid ambiguities, although binding affinities, tuning potential functions, train potential functions, separate test set, optimize potential functions, methods depends critically, experimental binding affinities, accurate binding affinities, achieving good accuracy, energy calculations using, gb cavity radii, potential functions, cavity radii
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2Academic Journal
المؤلفون: Yudong Qiu (1906885), Daniel G. A. Smith (11468128), Simon Boothroyd (11468131), Hyesu Jang (11468134), David F. Hahn (9681119), Jeffrey Wagner (2108986), Caitlin C. Bannan (5908607), Trevor Gokey (2008708), Victoria T. Lim (5908610), Chaya D. Stern (4278925), Andrea Rizzi (1845439), Bryon Tjanaka (11468137), Gary Tresadern (836509), Xavier Lucas (400968), Michael R. Shirts (141621), Michael K. Gilson (673405), John D. Chodera (1323594), Christopher I. Bayly (1515103), David L. Mobley (1323615), Lee-Ping Wang (1279797)
مصطلحات موضوعية: Biophysics, Biotechnology, Evolutionary Biology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, resulting force field, quantum reference data, parameter assignment formalism, molecule force field, minimal human intervention, general force fields, general force field, database software ecosystem, data types outside, classical molecular simulations, binding free energies, tests show improvements, report tests, vibrational frequencies, training set, rapidly optimize, phase structures, parsley ’, parsley small, liquid properties, initial application, handles increases, full optimization
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3
المؤلفون: Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David L. Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley, Daniel J. Cole
المصدر: Journal of Chemical Information and Modeling. 62:5622-5633
مصطلحات موضوعية: Entropy, General Chemical Engineering, Proteins, General Chemistry, Library and Information Sciences, Ligands, Software, Protein Binding, Computer Science Applications
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4
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
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5
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6
المؤلفون: Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley
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7
المؤلفون: Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole
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8
المؤلفون: John D. Chodera, David L. Mobley, Simon Boothroyd, Owen Madin, Michael R. Shirts, Lee-Ping Wang
المصدر: J Chem Theory Comput
Journal of chemical theory and computation, vol 18, iss 6مصطلحات موضوعية: Materials science, Chemical Physics, Intermolecular force, Binary number, Force field (chemistry), Article, Computer Science Applications, Computer Software, symbols.namesake, Molecular dynamics, Chemical physics, Theoretical and Computational Chemistry, Phase (matter), symbols, Thermodynamics, Biochemistry and Cell Biology, van der Waals force, Physical and Theoretical Chemistry, Representation (mathematics), Mixing (physics)
وصف الملف: application/pdf
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9
المؤلفون: Michael Shirts, John Chodera, David Mobley, Simon Boothroyd, Lee-Ping Wang
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Humans, Thermodynamics, Computer Simulation, Physical and Theoretical Chemistry, Article, Computer Science Applications
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10
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11
المؤلفون: Lily Wang, Simon Boothroyd, Joshua T. Horton, Matthew W. Thompson, Michael R. Shirts, Daniel J. Cole, John D. Chodera, David L. Mobley
المصدر: Biophysical Journal. 122:36a
مصطلحات موضوعية: Biophysics
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12
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
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13
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
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14
مصطلحات موضوعية: Computer science, business.industry, Python (programming language), Modular design, Force field (chemistry), Computational science, Set (abstract data type), Molecular dynamics, Test set, Scalability, NIST, business, computer, computer.programming_language
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15
المؤلفون: Owen C. Madin, Simon Boothroyd, Richard A. Messerly, Josh Fass, John D. Chodera, Michael R. Shirts
المصدر: J Chem Inf Model
مصطلحات موضوعية: FOS: Computer and information sciences, General Chemical Engineering, FOS: Physical sciences, Bayes Theorem, General Chemistry, Library and Information Sciences, Computational Physics (physics.comp-ph), Statistics - Applications, Article, Computer Science Applications, Computer Simulation, Applications (stat.AP), Monte Carlo Method, Physics - Computational Physics
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16
المؤلفون: Chapin E. Cavender, Pavan K. Behara, Simon Boothroyd, David L. Dotson, Ivan J. Pulido, Matthew W. Thompson, Jeffrey Wagner, Lily Wang, John D. Chodera, David L. Mobley, Michael R. Shirts, Michael K. Gilson
المصدر: Biophysical Journal. 121:272a
مصطلحات موضوعية: Biophysics
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17
المؤلفون: Pascal Merz, Wei-Tse Hsu, Matt Thompson, Simon Boothroyd, Chris Walker, Michael Shirts
المصدر: Journal of Open Source Software. 7:3981
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18
المؤلفون: Anders Broo, Jamshed Anwar, Simon Boothroyd, Andrew Kerridge, David Buttar
المصدر: Physical Chemistry Chemical Physics. 20:20981-20987
مصطلحات موضوعية: Materials science, 010304 chemical physics, General Physics and Astronomy, Thermodynamics, Molecular simulation, 02 engineering and technology, Atmospheric temperature range, 021001 nanoscience & nanotechnology, 01 natural sciences, Force field (chemistry), 0103 physical sciences, Density of states, Molecule, Physical and Theoretical Chemistry, Solubility, 0210 nano-technology
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19Academic Journal
المؤلفون: Tony Field, Simon Boothroyd
المساهمون: The Pennsylvania State University CiteSeerX Archives
وصف الملف: application/postscript
Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.50.3536; http://www-ala.doc.ic.ac.uk/~ajf/research/./papers/nbody/PCW.ps
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20
المؤلفون: Jamshed Anwar, Simon Boothroyd
المصدر: The Journal of Chemical Physics. 151:184113
مصطلحات موضوعية: 010304 chemical physics, General Physics and Astronomy, Thermodynamics, Thermodynamic integration, Atmospheric temperature range, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Solvent, chemistry.chemical_compound, chemistry, 0103 physical sciences, Density of states, Urea, Molecule, Methanol, Physical and Theoretical Chemistry, Solubility
وصف الملف: text