المؤلفون: Heasman, Patrick, Mehandzhiyski, Alexandar, Ghosh, Sarbani, Zozoulenko, Igor

المصدر: Carbohydrate Polymers. 311

مصطلحات موضوعية: Cellulose regeneration, All -atom molecular dynamics simulations, Cellulose-II

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-193134
https://liu.diva-portal.org/smash/get/diva2:1751506/FULLTEXT01.pdf

المؤلفون: Yuxin Xie, Nan K. Li, Abhishek Singh, Sanket A. Deshmukh, Yaroslava G. Yingling

المصدر: Physchem, Vol 2, Iss 1, Pp 52-71 (2022)

مصطلحات موضوعية: all-atom molecular dynamics simulations, lower critical solution temperature, polymers and biopolymers, Physical and theoretical chemistry, QD450-801

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-7167/2/1/5; https://doaj.org/toc/2673-7167

URL الوصول: https://doaj.org/article/1c29f1c1bce64768b438c5e1c2726fc9

المؤلفون: Fen Yang, Yiwen Wang, Dongliang Yan, Zhongtao Liu, Benzheng Wei, Jianzhong Chen, Weikai He

المصدر: Molecules; Volume 28; Issue 12; Pages: 4792

مصطلحات موضوعية: HSP90, multiple all-atom molecular dynamics simulations, hot interaction spots, MM-GBSA, principal component analysis

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry; https://dx.doi.org/10.3390/molecules28124792

الاتاحة: https://doi.org/10.3390/molecules28124792

المساهمون: Smith, Jeremy [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)]

المصدر: Journal of Physics. Condensed Matter; 29; 8

وصف الملف: Medium: ED; Size: Article No. 084002

URL الوصول: http://www.osti.gov/scitech/servlets/purl/1346650

المؤلفون: Jianzhong Wang, Suo Tian, Xiaoze Liu, Xiangtao Wang, Yue Huang, Yingchao Fu, Qingfa Xu

المصدر: Energies; Volume 15; Issue 12; Pages: 4443

مصطلحات موضوعية: modified graphene oxide, self-aggregation phenomena, molecular morphology changes, interfacial tension, firstness principle, all-atom molecular dynamics simulations

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/en15124443

الاتاحة: https://doi.org/10.3390/en15124443

المؤلفون: Nan K. Li (1443088), Yuxin Xie (4527673), Yaroslava G. Yingling (1454938)

مصطلحات موضوعية: Biophysics, Biochemistry, Ecology, Cancer, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, insight, dynamic, LCST, 27 90- mer ELPs, water molecules, coacervate, interaction, poly, polypeptide, All-Atom Molecular Dynamics Simulations, Elastin-like Polypeptide Coacervates, simulation, aggregation process, hydration

Relation: https://figshare.com/articles/journal_contribution/Insights_into_Structure_and_Aggregation_Behavior_of_Elastin-like_Polypeptide_Coacervates_All-Atom_Molecular_Dynamics_Simulations/15032062

الاتاحة: https://doi.org/10.1021/acs.jpcb.1c02822.s001

المؤلفون: Harnoor Singh Sachar (10099401), Bhargav Sai Chava (10099404), Turash Haque Pial (10099407), Siddhartha Das (1522684)

مصطلحات موضوعية: Biophysics, Sociology, Plasma Physics, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, water-swollen PE brushes, PE brush-induced nanoconfinement, orientational tetrahedral order par., PE brush systems, atomistic scale response, polyacrylic acid brushes, Densely Grafted Polyelectrolyte Bru., All-Atom Molecular Dynamics Simulations, brush-supported water molecules, PE brush layer, activation energy

Relation: https://figshare.com/articles/journal_contribution/All-Atom_Molecular_Dynamics_Simulations_of_the_Temperature_Response_of_Densely_Grafted_Polyelectrolyte_Brushes/14842448

الاتاحة: https://doi.org/10.1021/acs.macromol.1c00922.s001

المؤلفون: Kazushi Fujimoto

المصدر: Nihon Reoroji Gakkaishi. 2022, 50(1):37

المؤلفون: Jonas Dittrich, Fabian Kolodzy, Alexander Töpel, Alexander Hofmann, Georg Groth, Andrij Pich, Holger Gohlke

المصدر: The chemical engineering journal 460, 141631 (2023). doi:10.1016/j.cej.2023.141631

مصطلحات موضوعية: General Chemical Engineering, ATOMIC CHARGES, General Chemistry, SOFTWARE, Industrial and Manufacturing Engineering, Microgel carrier, All -atom molecular dynamics simulations, SIMULATIONS, CONTINUUM SOLVENT, MOLECULAR-DYNAMICS, FREE-ENERGIES, NANOGELS, BINDING, POLY(N-VINYLCAPROLACTAM), Environmental Chemistry, Herbicide, Free energy, AMBER

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89d2e8cc48b5ab20c7e17a70b4c39fab
https://doi.org/10.1016/j.cej.2023.141631

المؤلفون: Menghua Song, Yunxiang Sun, Yin Luo, Yanyan Zhu, Yongsheng Liu, Huiyu Li

المصدر: International Journal of Molecular Sciences; Volume 19; Issue 6; Pages: 1815

مصطلحات موضوعية: Au nanoparticles, amyloid beta, peptide aggregation, inhibition mechanism, hydrophobic interaction, all-atom molecular dynamics simulations

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Materials Science; https://dx.doi.org/10.3390/ijms19061815

الاتاحة: https://doi.org/10.3390/ijms19061815

المؤلفون: Cortini, Ruggero, Cheng, Xiaolin, Smith, Jeremy C.

مصطلحات موضوعية: Dna-dna interactions, All-atom molecular dynamics simulations, Umbrella sampling, Kornyshev-Leikin theory

وصف الملف: application/pdf

Relation: Journal of Physics: Condensed Matter. 2017 Mar 1;29(8):084002; info:eu-repo/grantAgreement/EC/FP7/608959; http://hdl.handle.net/10230/34924

الاتاحة: http://hdl.handle.net/10230/34924
https://doi.org/10.1088/1361-648X/aa4e68

المؤلفون: Guanghong Wei, Yuguang Mu, Yun Zhang, Yin Luo, Zhenyu Qian, Yonghua Deng

المصدر: International Journal of Molecular Sciences, Vol 14, Iss 7, Pp 14532-14549 (2013)

مصطلحات موضوعية: pH low-insertion peptide (pHLIP), zwitterionic POPC, pH-triggered bilayer insertion, membrane binding, all-atom molecular dynamics simulations, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: http://www.mdpi.com/1422-0067/14/7/14532; https://doaj.org/toc/1422-0067; https://doaj.org/article/befd15f9fdc244fcb475a821eb6fd39a

الاتاحة: https://doi.org/10.3390/ijms140714532
https://doaj.org/article/befd15f9fdc244fcb475a821eb6fd39a

المؤلفون: Vila Verde, A., Beltramo, Peter J., Maranas, Janna K.

مصطلحات موضوعية: Peptide adsorption, Gold binding peptides, Homopolypeptides, All-atom molecular dynamics simulations, Peptide flexibility, Peptide stability, Science & Technology

وصف الملف: application/pdf

Relation: http://hdl.handle.net/1822/13453

الاتاحة: http://hdl.handle.net/1822/13453
https://doi.org/10.1021/la104814z

المؤلفون: Cote, Yoann, Delarue, P, Scheraga, H, Senet, P, Maisuradze, G

المساهمون: Institut de Génétique et de Biologie Moléculaire et Cellulaire (IGBMC), Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), Université de Technologie de Belfort-Montbeliard (UTBM)-Université de Bourgogne (UB)-Université Bourgogne Franche-Comté COMUE (UBFC)-Centre National de la Recherche Scientifique (CNRS), Cornell University New York

المصدر: ISSN: 1948-7193 ; ACS Chemical Neuroscience ; https://hal.science/hal-03691239 ; ACS Chemical Neuroscience, 2018, 9 (5), pp.1051-1065. ⟨10.1021/acschemneuro.7b00446⟩ ; https://www.ncbi.nlm.nih.gov/pubmed/29451381.

مصطلحات موضوعية: Monomeric alpha-synuclein, Parkinson’s disease, all-atom molecular dynamics simulations, dihedral principal component analysis, free-energy landscape, tetrameric alpha-synuclein, [SDV.BBM]Life Sciences [q-bio]/Biochemistry, Molecular Biology

Relation: info:eu-repo/semantics/altIdentifier/pmid/29451381; hal-03691239; https://hal.science/hal-03691239; PUBMED: 29451381; PUBMEDCENTRAL: PMC5955826

الاتاحة: https://hal.science/hal-03691239
https://doi.org/10.1021/acschemneuro.7b00446

المؤلفون: Patrice Delarue, Patrick Senet, yoann cote, Harold A. Scheraga, Gia G. Maisuradze

المساهمون: Institut de Génétique et de Biologie Moléculaire et Cellulaire (IGBMC), Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), Université de Technologie de Belfort-Montbeliard (UTBM)-Université de Bourgogne (UB)-Université Bourgogne Franche-Comté [COMUE] (UBFC)-Centre National de la Recherche Scientifique (CNRS), Cornell University [New York], univOAK, Archive ouverte

المصدر: ACS Chemical Neuroscience
ACS Chemical Neuroscience, 2018, 9 (5), pp.1051-1065. ⟨10.1021/acschemneuro.7b00446⟩

مصطلحات موضوعية: 0301 basic medicine, Physiology, free-energy landscape, Cognitive Neuroscience, Entropy, Population, Monomeric alpha-synuclein, 01 natural sciences, Biochemistry, Article, 03 medical and health sciences, chemistry.chemical_compound, all-atom molecular dynamics simulations, Tetramer, Metastability, 0103 physical sciences, tetrameric alpha-synuclein, [SDV.BBM] Life Sciences [q-bio]/Biochemistry, Molecular Biology, Homeostasis, Humans, [SDV.BBM]Life Sciences [q-bio]/Biochemistry, Molecular Biology, Amino Acid Sequence, education, education.field_of_study, 010304 chemical physics, Vesicle, Parkinson Disease, Cell Biology, General Medicine, dihedral principal component analysis, 030104 developmental biology, Monomer, chemistry, Biophysics, Parkinson’s disease, alpha-Synuclein, α synuclein, Lewy Bodies, Intracellular

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f30bc6c87d2163119d5cc0ae11615f6
https://europepmc.org/articles/PMC5955826/

المؤلفون: Ruggero Cortini, Jeremy C. Smith, Xiaolin Cheng

المصدر: Recercat. Dipósit de la Recerca de Catalunya
instname

مصطلحات موضوعية: Base pair, Static Electricity, 02 engineering and technology, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Ion, Umbrella sampling, Physical Phenomena, Molecular dynamics, Atom, All-atom molecular dynamics simulations, Molecule, General Materials Science, Potential of mean force, Base Pairing, Quantitative Biology::Biomolecules, Chemistry, Dna-dna interactions, Intermolecular force, DNA, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Electrostatics, Kornyshev-Leikin theory, 0104 chemical sciences, Crystallography, Chemical physics, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ad40f0034688151072fcf64cdd7d8d3
http://hdl.handle.net/10230/34924

المؤلفون: Yun Zhang, Guanghong Wei, Yuguang Mu, Yonghua Deng, Yin Luo, Zhenyu Qian

المساهمون: School of Biological Sciences

المصدر: International Journal of Molecular Sciences
International Journal of Molecular Sciences, Vol 14, Iss 7, Pp 14532-14549 (2013)
International Journal of Molecular Sciences; Volume 14; Issue 7; Pages: 14532-14549

مصطلحات موضوعية: pH low-insertion peptide (pHLIP), Lipid Bilayers, Molecular Sequence Data, Peptide, Molecular Dynamics Simulation, Catalysis, Article, zwitterionic POPC, Inorganic Chemistry, lcsh:Chemistry, Molecular dynamics, chemistry.chemical_compound, all-atom molecular dynamics simulations, Atom, Amino Acid Sequence, Physical and Theoretical Chemistry, Lipid bilayer, membrane binding, Molecular Biology, POPC, lcsh:QH301-705.5, Spectroscopy, chemistry.chemical_classification, pH-triggered bilayer insertion, Ions, Aqueous solution, Bilayer, Organic Chemistry, Membrane Proteins, Water, General Medicine, Hydrogen-Ion Concentration, Computer Science Applications, Science::Biological sciences [DRNTU], Crystallography, Membrane protein, chemistry, lcsh:Biology (General), lcsh:QD1-999, Phosphatidylcholines, lipids (amino acids, peptides, and proteins), Protein Binding

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12a8e9051422eac6cbef567bd0770dea
https://hdl.handle.net/10356/98126

المؤلفون: Ana Vila Verde, Peter J. Beltramo, Janna K. Maranas

المساهمون: Universidade do Minho

المصدر: Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP

مصطلحات موضوعية: Peptide stability, Flexibility (anatomy), Protein Conformation, Surface Properties, Stereochemistry, Peptide, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Molecular dynamics, Adsorption, 0103 physical sciences, All-atom molecular dynamics simulations, Electrochemistry, medicine, General Materials Science, Gold binding peptides, Spectroscopy, chemistry.chemical_classification, Homopolypeptides, Science & Technology, 010304 chemical physics, Protein Stability, Peptide flexibility, Surfaces and Interfaces, Condensed Matter Physics, Affinities, 0104 chemical sciences, Amino acid, Solutions, Solvent, Peptide adsorption, medicine.anatomical_structure, chemistry, Chemical physics, Gold, Peptides

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1407b0136c83c232939279902353f1f0

المؤلفون: Xie, Yuxin, Li, Nan K., Singh, Abhishek, Deshmukh, Sanket A., Yingling, Yaroslava G.

مصطلحات الفهرس: all-atom molecular dynamics simulations, lower critical solution temperature, polymers and biopolymers, Article - Refereed

URL: http://hdl.handle.net/10919/109456