المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/journal_contribution/Supporting_information_for_MD_simulations_and_molecular_docking_calculations_/14593057

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.s001

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/RMSD_from_crystal_structure_for_initial_and_MD_refined_structures_/14593063

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g002

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/RMSD_sub_LIG_sub_for_the_MD_refined_D_sub_3_sub_R_crystal_structure_with_diverse_eticlopride_binding_models_generated_with_molecular_docking_/14593084

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g007

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/RMSD_from_the_initial_structure_for_the_D_sub_3_sub_R_models_and_crystal_structure_/14593069

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g003

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/MD_refinement_of_loop_region_/14593075

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g005

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/MD_refinement_of_ligand_binding_mode_/14593078

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g006

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/RMSD_from_the_crystal_structure_for_the_D_sub_3_sub_R_models_and_crystal_structure_simulations_/14593072

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g004

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/Virtual_screening_performance_of_the_initial_and_MD_refined_structures_/14593093

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g010

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/dataset/Accuracy_of_the_TM_region_EL2_and_ligand_LIG_after_MD_refinement_based_on_the_difference_in_RMSD_compared_to_the_initial_model_RMSD_RMSD_sub_MD_refined_sub_RMSD_sub_Initial_model_sub_/14593099

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.t002

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/MD_refinement_of_D_sub_3_sub_R_crystal_structure_with_binding_modes_of_eticlopride_generated_by_molecular_docking_/14593087

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g008

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/figure/Comparison_of_MD_refinement_with_restrained_and_unrestrained_TM_region_/14593090

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.g009

المؤلفون: Jon Kapla (1296636), Ismael Rodriguez Espigares (10798603), Flavio Ballante (1312488), Jana Selent (147923), Jens Carlsson (584038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Biotechnology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, screening performance, extracellular loop region, crystal structure conformation, D 3 R, transmembrane helix region, GPCR structure prediction, D 3 dopamine receptor, G protein-coupled receptor, MD simulations, accuracy, MD refinement, ligand binding mode, D 3 R crystal structure, model

Relation: https://figshare.com/articles/dataset/Percentage_of_improved_models_after_MD_refinement_/14593096

الاتاحة: https://doi.org/10.1371/journal.pcbi.1008936.t001