المؤلفون: Song Xia (3808810), Dongdong Zhang (644246), Yingkai Zhang (1292472)

مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, witnessed significant advances, transfer free energies, solvation free energy, physprop data set, freesolv data set, continuum solvent models, 20 heavy atoms, 916 molecular conformations, distinct prediction tasks, ens5 also provides, ens5 achieves state, experimental data sets, molecular energetics predictions, molecular energetics, prediction error, experimental properties, experimental levels, shows correlations, reasonable estimation, quantum mechanics, octanol phases, model uncertainty, force field, contains 678

Relation: https://figshare.com/articles/journal_contribution/Multitask_Deep_Ensemble_Prediction_of_Molecular_Energetics_in_Solution_From_Quantum_Mechanics_to_Experimental_Properties/21829902

الاتاحة: https://doi.org/10.1021/acs.jctc.2c01024.s001

المؤلفون: Wang, Changhao, Wang, Jun, Cai, Qin, Li, Zhilin, Zhao, Hong-Kai, Luo, Ray

مصطلحات موضوعية: Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, Poisson-Boltzmann equation, Finite difference method, Immersed interface method, Continuum solvent models, Physical Chemistry (incl. Structural), Physical chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/07z7v31p
https://escholarship.org/content/qt07z7v31p/qt07z7v31p.pdf

المؤلفون: Norjmaa, Gantulga, Ujaque Pérez, Gregori, Lledós, Agustí

مصطلحات موضوعية: Continuum solvent models, DFT calculations, Explicit solvent, Micro-solvation, Reaction mechanisms, Solvent efects, Solvent models

وصف الملف: application/pdf

Relation: Agencia Estatal de Investigación PID-2020-116861GB-I00; Topics in Catalysis; (November 2021); https://ddd.uab.cat/record/250674; urn:oai:ddd.uab.cat:250674; urn:scopus_id:85119120523

الاتاحة: https://ddd.uab.cat/record/250674

المؤلفون: Agustí Lledós, Gregori Ujaque, Gantulga Norjmaa

المصدر: Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona

مصطلحات موضوعية: Physics::Biological Physics, Quantitative Biology::Biomolecules, Chemistry, Continuum (topology), Reaction mechanisms, Explicit solvent, Homogeneous catalysis, General Chemistry, DFT calculations, Solvent models, Catalysis, Condensed Matter::Soft Condensed Matter, Solvent, Continuum solvent models, Chemical physics, Yield (chemistry), Micro-solvation, Molecule, Physics::Chemical Physics, Solvent effects, Quantum, Solvent efects

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fad07430a8c5784b15f08c3c0ec23359
https://doi.org/10.1007/s11244-021-01520-2

المؤلفون: Glasovac, Zoran, Eckert-Maksić, Mirjana, Maksić, Zvonimir B.

المساهمون: Burk, Peeter

مصطلحات موضوعية: pKa calculations, dielectric continuum solvent models

URL الوصول: https://explore.openaire.eu/search/publication?articleId=57a035e5b1ae::b6595272c051c5e0be78588c1253f7ce
https://www.bib.irb.hr/530242

المؤلفون: Verónica M. Sánchez, Damián A. Scherlis, Mariela Sued

المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

مصطلحات موضوعية: Physics, Permittivity, Chemical Physics (physics.chem-ph), Físico-Química, Ciencia de los Polímeros, Electroquímica, Ciencias Químicas, General Physics and Astronomy, FOS: Physical sciences, Dielectric, Electronic structure, Computational Physics (physics.comp-ph), Molecular Dynamics, Continuum Solvent Models, purl.org/becyt/ford/1 [https], Molecular dynamics, Solvent models, Physics - Chemical Physics, purl.org/becyt/ford/1.4 [https], Periodic boundary conditions, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Physics - Computational Physics, Density Functional Theory, CIENCIAS NATURALES Y EXACTAS, Electronic density

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::587c065ce93c92e0a399991840737987

المؤلفون: PAVONE, MICHELE, CRESCENZI, ORLANDO, MORELLI, GIOVANNI, REGA, NADIA, Barone, V.

المساهمون: Pavone, Michele, Crescenzi, Orlando, Morelli, Giovanni, Rega, Nadia, Barone, V.

مصطلحات موضوعية: solvent shifts, spectroscopic properties, molecular dynamics, density functionals, continuum solvent models

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000240062400010; volume:116; issue:4-5; firstpage:456; lastpage:461; numberofpages:6; journal:THEORETICAL CHEMISTRY ACCOUNTS; http://hdl.handle.net/11588/203135; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84962376589

الاتاحة: http://hdl.handle.net/11588/203135
https://doi.org/10.1007/s00214-006-0098-0

المؤلفون: COSSI, MAURIZIO, CRESCENZI, ORLANDO

المساهمون: Cossi, Maurizio, Crescenzi, Orlando

مصطلحات موضوعية: polarizable continuum model, O-17 nuclear shielding, discrete/continuum solvent models

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000220424700013; volume:111; issue:2-6; firstpage:162; lastpage:167; numberofpages:6; journal:THEORETICAL CHEMISTRY ACCOUNTS; http://hdl.handle.net/11588/305416; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84962429287

الاتاحة: http://hdl.handle.net/11588/305416
https://doi.org/10.1007/s00214-003-0545-0

المؤلفون: Bonnet, Pascal, Bryce, Richard A.

المصدر: Bonnet , P & Bryce , R A 2004 , ' Molecular dynamics and free energy analysis of neuraminidase-ligand interactions ' , Protein science , vol. 13 , no. 4 , pp. 946-957 . https://doi.org/10.1110/ps.03129704

مصطلحات موضوعية: Computational analysis of binding free energy, Continuum solvent models, Inhibitors of influenza neuraminidase, Molecular dynamics, Perturbation methodology

الاتاحة: https://research.manchester.ac.uk/en/publications/c333df8c-89eb-4fb2-8a6c-e18e78f789b1
https://doi.org/10.1110/ps.03129704

المؤلفون: G. Morelli, Vincenzo Barone, Michele Pavone, Orlando Crescenzi, Nadia Rega

المساهمون: M., Pavone, O., Crescenzi, G., Morelli, N., Rega, Barone, Vincenzo, Pavone, Michele, Crescenzi, Orlando, Morelli, Giovanni, Rega, Nadia, Barone, V.

مصطلحات موضوعية: NMR spectra database, Molecular dynamics, Aqueous solution, Computational chemistry, Chemistry, solvent shifts, spectroscopic properties, molecular dynamics, density functionals, continuum solvent models, Thermodynamics, Density functional theory, Soft matter, Physical and Theoretical Chemistry, Solvent effects, Polarizable continuum model, Force field (chemistry)

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38233fa4fbff9d9e4199944488c85b69
https://hdl.handle.net/11384/5200

المؤلفون: Lisa Bourla, Tidhar Seifer, Barry Honig Nir Ben-tal

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://recomb2000.ims.u-tokyo.ac.jp/Posters/pdf/78.pdf.

مصطلحات موضوعية: transmembrane helix prediction, hydropathy scale, continuum solvent models, dynamic

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.176.4834; http://recomb2000.ims.u-tokyo.ac.jp/Posters/pdf/78.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.176.4834
http://recomb2000.ims.u-tokyo.ac.jp/Posters/pdf/78.pdf

المؤلفون: Sanchez, Veronica Muriel, Sued, Raquel Mariela, Scherlis Perel, Damian Ariel

مصطلحات موضوعية: Density Functional Theory, Molecular Dynamics, Continuum Solvent Models, https://purl.org/becyt/ford/1.4, https://purl.org/becyt/ford/1

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/0904.4887; http://hdl.handle.net/11336/83270; Sanchez, Veronica Muriel; Sued, Raquel Mariela; Scherlis Perel, Damian Ariel; First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent; American Institute of Physics; Journal of Chemical Physics; 131; 17; 12-2009; CONICET Digital; CONICET

الاتاحة: http://hdl.handle.net/11336/83270

المؤلفون: Orlando Crescenzi, Maurizio Cossi

المساهمون: Cossi, Maurizio, Crescenzi, Orlando

المصدر: Scopus-Elsevier

مصطلحات موضوعية: Quantitative Biology::Biomolecules, Chemistry, Hydrogen bond, N-Methylformamide, Dielectric, Polarizable continuum model, Condensed Matter::Soft Condensed Matter, Solvent, chemistry.chemical_compound, Computational chemistry, Electromagnetic shielding, Physical chemistry, Molecule, Physics::Chemical Physics, Physical and Theoretical Chemistry, Solvent effects, polarizable continuum model, O-17 nuclear shielding, discrete/continuum solvent models

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::878a5a21eb7ca228c1adbae2723e16e7
http://www.scopus.com/inward/record.url?eid=2-s2.0-2442432278&partnerID=MN8TOARS