المؤلفون: Pamela Smardz, Midhun Mohan Anila, Paweł Rogowski, Mai Suan Li, Bartosz Różycki, Pawel Krupa

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 12, p 6698 (2024)

مصطلحات موضوعية: molecular modeling, molecular dynamics, all-atom force fields, coarse-grained force fields, Amber, SIRAH, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/25/12/6698; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/bbdfef9675a64dacb5d828e59597a73b

الاتاحة: https://doi.org/10.3390/ijms25126698
https://doaj.org/article/bbdfef9675a64dacb5d828e59597a73b

المؤلفون: Zack Jarin (1847956), James Newhouse (10017173), Gregory A. Voth (246826)

مصطلحات موضوعية: Biophysics, Cell Biology, Cancer, Computational Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, amphipathic helices, pair distribution functions, lipid bilayers, equivalent coarse-grained sites, MARTINI coarse-grained model, parametrize CG models, Coarse-Grained Force Fields, all-atom projection results, bilayer height fluctuation spectra, MARTINI helix association

Relation: https://figshare.com/articles/journal_contribution/Coarse-Grained_Force_Fields_from_the_Perspective_of_Statistical_Mechanics_Better_Understanding_of_the_Origins_of_a_MARTINI_Hangover/13622771

الاتاحة: https://doi.org/10.1021/acs.jctc.0c00638.s001

المؤلفون: Wang, Jiang, Chmiela, Stefan, Müller, Klaus-Robert, Noe, Frank, Clementi, Cecilia

مصطلحات موضوعية: Artificial neural networks, Molecular dynamics, Machine learning, Computer simulation, Coarse-grain model, Coarse-grained force fields, Free energy landscapes, Peptides, ddc:530, ddc:000, ddc:540

وصف الملف: 13 Seiten; application/pdf

Relation: https://refubium.fu-berlin.de/handle/fub188/29965; http://dx.doi.org/10.17169/refubium-29707; 80497

الاتاحة: https://refubium.fu-berlin.de/handle/fub188/29965
https://doi.org/10.17169/refubium-29707
https://doi.org/10.1063/5.0007276

المؤلفون: Nguyen, H.T.L., Huang, D.M.

المصدر: http://dx.doi.org/10.1063/5.0085006.

مصطلحات موضوعية: Molecular dynamics, Many body problems, Anisotropic interactions, Rotational dynamics, Coarse-grained force fields, Condensed phase systems, Statistical mechanics, Liquid crystals, Organic semiconductors, Computer simulation, Temperature, Anisotropy, Torque, Molecular Dynamics Simulation

وصف الملف: application/pdf

Relation: Journal of Chemical Physics, 2022; 156(18):1-19; https://hdl.handle.net/2440/135700; Nguyen, H.T.L. [0000-0003-2458-1666]; Huang, D.M. [0000-0003-2048-4500]

الاتاحة: https://hdl.handle.net/2440/135700
https://doi.org/10.1063/5.0085006

المؤلفون: Loschwitz, Jennifer, Olubiyi, Olujide O., Hub, Jochen S., Strodel, Birgit, Poojari, Chetan S.

المصدر: Progress in Molecular Biology and Translational Science

مصطلحات موضوعية: Molecular dynamics simulations, Membrane, Membrane Proteins, Molecular Dynamics Simulation, Lipids, Article, Membrane Lipids, User-Computer Interface, Membrane Microdomains, Humans, Thermodynamics, All-atom force fields, Coarse-grained force fields, Computer Simulation, Protein–lipid interactions, Hydrophobic and Hydrophilic Interactions, Software

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::0cf153fd0c266433d1925fab1e67c633
http://europepmc.org/articles/PMC7109768

المؤلفون: Cecilia Clementi, Simon Olsson, Nicholas E. Charron, Yaoyi Chen, Andreas Krämer, Maciej Majewski, Gianni De Fabritiis, Adrià Pérez, Frank Noé, Brooke E. Husic, Dominik Lemm, Jiang Wang

المصدر: The Journal of Chemical Physics
J Chem Phys

مصطلحات موضوعية: FOS: Computer and information sciences, Computer science, Graph neural networks, FOS: Physical sciences, General Physics and Astronomy, Machine Learning (stat.ML), Molecular dynamics, Molecular systems, 010402 general chemistry, Langevin dynamics, 01 natural sciences, Force field (chemistry), ARTICLES, Force matching, Statistics - Machine Learning, Atomic resolution, Physics - Chemical Physics, Machine learning, 0103 physical sciences, Coarse-grain model, Coarse-grained force fields, Physics - Biological Physics, Physical and Theoretical Chemistry, Subnetwork, Chemical Physics (physics.chem-ph), 000 Informatik, Informationswissenschaft, allgemeine Werke::000 Informatik, Wissen, Systeme::000 Informatik, Informationswissenschaft, allgemeine Werke, Artificial neural networks, 010304 chemical physics, 500 Naturwissenschaften und Mathematik::530 Physik::530 Physik, Proteins, Biomolecules (q-bio.BM), Computational Physics (physics.comp-ph), Computer simulation, 0104 chemical sciences, Quantitative Biology - Biomolecules, Biological Physics (physics.bio-ph), FOS: Biological sciences, Granularity, 500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften, Physics - Computational Physics, Algorithm

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca6d81b6776c7b6a1ab2296bf0a2e0af

المؤلفون: Cecilia Clementi, Klaus-Robert Müller, Stefan Chmiela, Frank Noé, Jiang Wang

المصدر: Journal of Chemical Physics

مصطلحات موضوعية: FOS: Computer and information sciences, Imagination, Computer science, media_common.quotation_subject, FOS: Physical sciences, General Physics and Astronomy, Machine Learning (stat.ML), Molecular dynamics, 010402 general chemistry, 01 natural sciences, Force field (chemistry), Search engine, Statistics - Machine Learning, Physics - Chemical Physics, Machine learning, 0103 physical sciences, Coarse-grain model, Coarse-grained force fields, Physical and Theoretical Chemistry, media_common, Chemical Physics (physics.chem-ph), 000 Informatik, Informationswissenschaft, allgemeine Werke::000 Informatik, Wissen, Systeme::000 Informatik, Informationswissenschaft, allgemeine Werke, Training set, Artificial neural networks, 010304 chemical physics, Artificial neural network, 500 Naturwissenschaften und Mathematik::530 Physik::530 Physik, Energy landscape, Computational Physics (physics.comp-ph), Computer simulation, Ensemble learning, 0104 chemical sciences, Free energy landscapes, Peptides, 500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften, Physics - Computational Physics, Algorithm

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfbe4fe929d94571e7337e7da35b5416
https://doi.org/10.1063/5.0007276

المؤلفون: Antonio Palleschi, Burkhard Bechinger, N. Voievoda, A Farrotti, Lorenzo Stella, Gianfranco Bocchinfuso, Nicola Rosato, Evgeniy S. Salnikov

المصدر: Biochimica et Biophysica Acta (BBA) - Biomembranes. 1848:581-592

مصطلحات موضوعية: Cell Membrane Permeability, Lipid Bilayers, Static Electricity, Biophysics, Phospholipid, Peptide, Phosphatidylserines, Molecular Dynamics Simulation, Solid-state NMR, Biochemistry, Molecular dynamics, chemistry.chemical_compound, Membrane-active peptides, Molecular dynamics simulations, Coarse grained force fields, Potential of mean force, Histidine, Lipid bilayer, Settore CHIM/02 - Chimica Fisica, chemistry.chemical_classification, Chemistry, Bilayer, Water, Cell Biology, Transmembrane protein, Kinetics, Crystallography, Membrane, Phosphatidylcholines, Thermodynamics, Antimicrobial Cationic Peptides

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e005c204f07e407f86f5310bccec509
https://doi.org/10.1016/j.bbamem.2014.11.002

المؤلفون: Stachura, Sławomir, Kneller, Gerald R.

المساهمون: Centre de biophysique moléculaire (CBM), Université d'Orléans (UO)-Université de Tours (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 0892-7022.

مصطلحات موضوعية: anomalous diffusion, lipid bilayers, molecular dynamics simulations, coarse-grained force fields, [SDV]Life Sciences [q-bio]

Relation: hal-01180893; https://hal.science/hal-01180893

الاتاحة: https://hal.science/hal-01180893
https://doi.org/10.1080/08927022.2013.840902

المؤلفون: Gerald R. Kneller, Sławomir Stachura

المساهمون: Centre de biophysique moléculaire (CBM), Université d'Orléans (UO)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS)

المصدر: Molecular Simulation
Molecular Simulation, Taylor & Francis, 2014, 40 (1-3), pp.245-250. ⟨10.1080/08927022.2013.840902⟩

مصطلحات موضوعية: Anomalous diffusion, General Chemical Engineering, [SDV]Life Sciences [q-bio], 010402 general chemistry, 01 natural sciences, Molecular dynamics, anomalous diffusion, 0103 physical sciences, General Materials Science, Statistical physics, coarse-grained force fields, Lipid bilayer, Molecular diffusion, Physics::Biological Physics, 010304 chemical physics, Chemistry, lipid bilayers, General Chemistry, molecular dynamics simulations, Condensed Matter Physics, 0104 chemical sciences, Homogeneous, Chemical physics, Modeling and Simulation, Lateral diffusion, Information Systems

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::863e5cb7d0dcadca1613fc33346f14b8
https://hal.archives-ouvertes.fr/hal-01180893

المؤلفون: Zhengyuan Shen (6831536), Yangzesheng Sun (4476979), Timothy P. Lodge (1271460), J. Ilja Siepmann (1308504)

مصطلحات موضوعية: Biophysics, Biochemistry, Neuroscience, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, 4- arm star-block oligomers, dynamics simulation trajectories, point clouds, network morphologies, Atomistic Simulations Molecular sim., computer vision applications, PointNet, self-assembly phase behavior, morphology identification techniques, block oligomers, simulation box need, Screening block oligomer chemistry, coarse-grained force fields, Self-Assembled Block Oligomers, molecule

Relation: https://figshare.com/articles/journal_contribution/Development_of_a_PointNet_for_Detecting_Morphologies_of_Self-Assembled_Block_Oligomers_in_Atomistic_Simulations/14600163

الاتاحة: https://doi.org/10.1021/acs.jpcb.1c02389.s001