المؤلفون: Tingting Zhao, Nischal Karki, Brian D Zoltowski, Devin A Matthews

المصدر: PLoS Computational Biology, Vol 18, Iss 12, p e1010794 (2022)

مصطلحات موضوعية: Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1553-734X; https://doaj.org/toc/1553-7358

URL الوصول: https://doaj.org/article/9330d525e6bc44c6a2c8c7a083cb93b1

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/journal_contribution/RMSD_and_RMSF_analysis_/21766182

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s001

المؤلفون: Avdhoot Datar, Devin A. Matthews

مصطلحات موضوعية: Biophysics, Biochemistry, Microbiology, Molecular Biology, Pharmacology, Biotechnology, Evolutionary Biology, Infectious Diseases, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, pierce et al, hyper -) product, hohenstein et al, approximately 5 ×, comprehensive quest database, nonlinear tensor factorization, total calculation time, excitation energies using, robust tensor hypercontraction, tensor hypercontraction, robust form, nab22 database, rank tensor, dimensional tensor, squares variant, repulsion integrals, rank tensors, polynomial scaling, five two, fitted variant

Relation: https://figshare.com/articles/dataset/Robust_Tensor_Hypercontraction_of_the_Particle_Particle_Ladder_Term_in_Equation-of-Motion_Coupled_Cluster_Theory/24977316

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00892.s001
https://figshare.com/articles/dataset/Robust_Tensor_Hypercontraction_of_the_Particle_Particle_Ladder_Term_in_Equation-of-Motion_Coupled_Cluster_Theory/24977316

المؤلفون: Junzi Liu, Devin A. Matthews, Lan Cheng

المصدر: Journal of Chemical Theory and Computation. 18:2281-2291

مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6be4d95e3df4133e3e779c02eb0a828
https://doi.org/10.1021/acs.jctc.1c01210

المؤلفون: Avdhoot Datar, Saisrinivas Gudivada, Devin A. Matthews

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d99e048f655ed739954b648113c1712

المؤلفون: Megan Simons, Devin A. Matthews

المصدر: Molecular Physics.

مصطلحات موضوعية: Biophysics, Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::242f120f4c8eaae4224cb90b472c2c5f
https://doi.org/10.1080/00268976.2022.2088421

المؤلفون: Megan Simons, Devin A. Matthews

المصدر: Journal of chemical theory and computation. 18(6)

مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::068c9c583ba48a8bf4e395796b0c524b
https://pubmed.ncbi.nlm.nih.gov/35536592

المؤلفون: Pierre-François Loos, Filippo Lipparini, Devin A. Matthews, Aymeric Blondel, Denis Jacquemin

المساهمون: Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ), European Project: 863481,PTEROSOR

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (7), pp.4418-4427. ⟨10.1021/acs.jctc.2c00416⟩

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), Physics - Chemical Physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Physical and Theoretical Chemistry, Computational Physics (physics.comp-ph), Physics - Computational Physics, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3240e65724eb5e15fd23ff40ae4841e
http://arxiv.org/abs/2204.11658

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/Secondary_structure_assigned_by_the_UniProt_database_by_compiling_structure_information_from_multiple_x-ray_crystal_structures_/21766185

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s002

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/Characterization_of_CCD_using_pair_C_i_i_distances_/21766194

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s005

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/Pair_C_i_i_distance_distribution_between_Q644_and_Y657_Q644_and_E638_of_6_replicas_for_wild_type_and_D170A_variant_/21766191

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s004

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/The_PCA_analysis_of_pair_distances_of_rigid_core_without_residue_562_residues_240_252_474_479_511_546_549_550_564_568_610_611_/21766200

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s007

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/CCD_i_i_3_global_tilt_angle_distribution_/21766203

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s008

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/Additional_REDAN_analysis_results_/21766209

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s009

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/The_mean_RMSF_of_six_replicates_was_plotted_with_the_RMSF_values_for_each_residue_separated_by_domain_/21766212

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s010

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/S11_Fig_-/21766224

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s013

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/Proposed_specific_mechanism_/21766215

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s011

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/Figure_depicting_the_simulation_system_generated_by_VMD_/21766227

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s014

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/Root_Mean_Square_Deviation_RMSD_analysis_/21766233

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.s015

المؤلفون: Tingting Zhao (1295883), Nischal Karki (9874044), Brian D. Zoltowski (733287), Devin A. Matthews (1359477)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, transmits conformational changes, potential pharmaceutical control, molecular dynamics simulations, explore conformational space, delineate mechanistic differences, propose allosteric pathways, modulate sh2 binding, two stat3 domains, several ccd effectors, sh2 domains via, sh2 domain regulation, allosteric regulation, sh2 via, sh2 domain, wild type, viable target, transcription 3, therapeutic drugs, stat3 interdomains, stat3 functions, rigid core, range interactions, poorly understood, pharmacologic efficacy, linker domain, key target

Relation: https://figshare.com/articles/figure/STAT3_structure_/21766236

الاتاحة: https://doi.org/10.1371/journal.pcbi.1010794.g001