المؤلفون: Amol Tagad, G. Naresh Patwari

مصطلحات موضوعية: Biophysics, Biochemistry, Microbiology, Genetics, Molecular Biology, Infectious Diseases, Plant Biology, Computational Biology, Chemical Sciences not elsewhere classified, termed oncogenic mutations, point mutations 61, inactive state plays, atomistic level suggest, ion also restricts, pronounced structural changes, molecular dynamics simulations, binary molecular switch, assists gtp binding, 2 +, nucleotide binding specificity, ion generally leads, structural changes, simulations reveal, nucleotide exchange, gate dynamics, ϒ phosphate, small gtpase, ring displacement, pyrimidine bases, primary interactions

Relation: https://figshare.com/articles/journal_contribution/Unraveling_the_Significance_of_Mg_sup_2_sup_Dependency_and_Nucleotide_Binding_Specificity_of_H_RAS/25217785

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c06998.s001

المؤلفون: Ifra (11433071), Awaneesh Singh (818548), Sampa Saha (2018893)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Biotechnology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, poly ­( 2, incorporating magnetic nanoparticles, holds immense potential, exhibited excellent correlation, ethyl methacrylate )], circular dichroism spectroscopy, atomistic level using, accelerated particle separation, unprecedentedly high loading, enormously high amount, biocompatible polymeric particles, α ‑ glucosidase, various enzymes intended, adhere onto brush, anisotropic particles comprising, cup -/ disc, high adsorption, modified anisotropic, modified particles, carrier particles

Relation: https://figshare.com/articles/journal_contribution/High_Adsorption_of_Glucosidase_on_Polymer_Brush-Modified_Anisotropic_Particles_Acquired_by_Electrospraying_A_Combined_Experimental_and_Simulation_Study/16619873

الاتاحة: https://doi.org/10.1021/acsabm.1c00682.s001

المؤلفون: Marina Macchiagodena (7289699), Maurice Karrenbrock (9554121), Marco Pagliai (1282797), Piero Procacci (1281582)

مصطلحات موضوعية: Biophysics, Medicine, Physiology, Pharmacology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, receptor systems described, nonequilibrium alchemical methodologies, graphical processing units, advanced sampling techniques, plumed input files, oral antiviral proposed, proposed protocol, plumed library, virtual double, system single, precise estimates, main protease, inherent parallelism, dissociation constants, computational protocol, atomistic level, allows one, afford accurate

Relation: https://figshare.com/articles/journal_contribution/Virtual_Double-System_Single-Box_for_Absolute_Dissociation_Free_Energy_Calculations_in_GROMACS/16912739

الاتاحة: https://doi.org/10.1021/acs.jcim.1c00909.s001

المؤلفون: Carsten G. Staacke (11636443), Hendrik H. Heenen (4039244), Christoph Scheurer (2982156), Gábor Csányi (1900057), Karsten Reuter (1342152), Johannes T. Margraf (1707877)

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Evolutionary Biology, Biological Sciences not elsewhere classified, Physical Sciences not elsewhere classified, density functional theory, defect formation energies, atomistic level strains, art theoretical approaches, range contributions arising, desired predictive accuracy, 7 , 3 , modern machine learning, learned interatomic potentials, range electrostatics, principles accuracy, system sizes, sse li, principles methods, polar materials, physical model, locality assumption, local nature, lithium transport, lithium mobility, isotropic bulk, increasingly able, energy materials

Relation: https://figshare.com/articles/journal_contribution/On_the_Role_of_Long-Range_Electrostatics_in_Machine-Learned_Interatomic_Potentials_for_Complex_Battery_Materials/16918852

الاتاحة: https://doi.org/10.1021/acsaem.1c02363.s001

المؤلفون: Miquel A. Galmés (11112830), Katarzyna Świderek (1473364), Vicent Moliner (1303953)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, enantioselectivity, alkene, Candida antarctica lipase B, method, Free-energy profiles, water molecules, Environmentally Friendly, Promiscuous Candida antarctica Lipase B, binding step, free-energy landscape, atomistic level, free-energy barriers, alternative paths, Ser 105Ala variant, enzyme-catalyzed routes, DFT, FEP, Computational Studies, alternative epoxidation, chemical compounds, Epoxides Environmentally, Ser 105Ala CALB

Relation: https://figshare.com/articles/journal_contribution/Computational_Studies_Suggest_Promiscuous_Candida_antarctica_Lipase_B_as_an_Environmentally_Friendly_Alternative_for_the_Production_of_Epoxides/14959346

الاتاحة: https://doi.org/10.1021/acs.jcim.1c00425.s001

المؤلفون: Ranadip Goswami (4558024), Sandeep Das (439300), Nilanjan Seal (7511528), Biswarup Pathak (1491820), Subhadip Neogi (1776325)

مصطلحات موضوعية: Biophysics, Biochemistry, Ecology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, energy levels, Synchronous Detection, electron-pull system benefits, image-based detection, electron-rich network, NH 3, electron transfer route, interpenetrated structure, logic gate, pore functionalization, Site-Memory-Reliant Security Encryption, TNP, pore-filling step, anticounterfeiting labels, Assorted Organotoxins, 300 K, food sample contamination, regenerable detection, atomistic-level snapshots, microporous MOF, antiforgery measures, site-specific emission modulation, pollutant

Relation: https://figshare.com/articles/journal_contribution/High-Performance_Water_Harvester_Framework_for_Triphasic_and_Synchronous_Detection_of_Assorted_Organotoxins_with_Site-Memory-Reliant_Security_Encryption_via_pH-Triggered_Fluoroswitching/14976628

الاتاحة: https://doi.org/10.1021/acsami.1c05088.s001

المؤلفون: In Ho Kim (3028809), Joonwon Lim (1418878), Sang Ouk Kim (1360428)

مصطلحات موضوعية: Biochemistry, Evolutionary Biology, Science Policy, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, CO 2 reduction, SAC, performance dopant-induced-catalyst., Graphene ConspectusSingle-atomic ca., future research direction, research efforts, Customized Heteroelement Dopants, atomistic level heteroelement dopants, dopant-induced-catalyst system, graphene, application

Relation: https://figshare.com/articles/journal_contribution/Discovery_of_Single-Atom_Catalyst_Customized_Heteroelement_Dopants_on_Graphene/14636749

الاتاحة: https://doi.org/10.1021/accountsmr.1c00016.s001

المؤلفون: Visnja Kokic Males (10907301), Martina Požar (9373094)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Pharmacology, Biotechnology, Marine Biology, Hematology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, metformin molecules, Computer Simulations Metformin, MATE 1 residues, kidney disease patients, Advanced Kidney Disease, toxin extrusion 1, hydrogen bond lifetimes increase, metformin transport process, atomistic-level computer simulations

Relation: https://figshare.com/articles/journal_contribution/Why_Should_Metformin_Not_Be_Given_in_Advanced_Kidney_Disease_Potential_Leads_from_Computer_Simulations/14714535

الاتاحة: https://doi.org/10.1021/acsomega.1c01744.s001

المؤلفون: Takayuki Nakamuro (1721944), Masaya Sakakibara (10016656), Hiroki Nada (1784038), Koji Harano (1453105), Eiichi Nakamura (537079)

مصطلحات موضوعية: Biophysics, Developmental Biology, Cancer, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, localization precision, NaCl units, semiordered states, Crystal Nucleus, nucleation, Disorder Crystallization, 473 K, graphitic surface, Productive contributions, conical carbon nanotube, NaCl nanocrystal, 298 K, Subsequent crystal growth, atomistic level

Relation: https://figshare.com/articles/journal_contribution/Capturing_the_Moment_of_Emergence_of_Crystal_Nucleus_from_Disorder/13622281

الاتاحة: https://doi.org/10.1021/jacs.0c12100.s001

المؤلفون: Younis, Aimen M.

Thesis Advisors: Mechanical Engineering, von Spakovsky, Michael R., Ellis, Michael W., Dancey, Clinton L., Verda, Vittorio, Huxtable, Scott T.

مصطلحات موضوعية: atomistic-level diffusion, non-equilibrium, transient, steady state diffusivities, non-equilibrium thermodynamics, steepest-entropy-ascent quantum thermodynamics.

وصف الملف: ETD; application/pdf

الاتاحة: http://hdl.handle.net/10919/55127

المؤلفون: Liekkinen, Juho (10503881), Javanainen, Matti (5044622)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Physiology, Immunology, Developmental Biology, Marine Biology, Cancer, Hematology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, Atomistic Level, Santos Moreno, Jorge Bernardino, Riku O, index files, upload, OPC water model, Part 1, 169 lipids, monolayer area, DOI, Matti Javanainen, water slab, Pulmonary Surfactant Monolayers

Relation: https://figshare.com/articles/dataset/DPPC_POPC_POPG_CHL1_Monolayer_Simulations_With_Charmm36_OPC_Part_1_4_/14345885

الاتاحة: https://doi.org/10.5281/zenodo.3898344

المؤلفون: Liekkinen, Juho (10503881), Javanainen, Matti (5044622)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Physiology, Immunology, Developmental Biology, Marine Biology, Cancer, Hematology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, Atomistic Level, Santos Moreno, Jorge Bernardino, Riku O, index files, upload, OPC water model, Part 1, 169 lipids, monolayer area, DOI, Matti Javanainen, water slab, Pulmonary Surfactant Monolayers

Relation: https://figshare.com/articles/dataset/DPPC_POPC_POPG_CHL1_Monolayer_Simulations_With_Charmm36_OPC_Part_3_4_/14346034

الاتاحة: https://doi.org/10.5281/zenodo.3899535

المؤلفون: Liekkinen, Juho (10503881), Javanainen, Matti (5044622)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Physiology, Immunology, Developmental Biology, Marine Biology, Cancer, Hematology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, Atomistic Level, Santos Moreno, Jorge Bernardino, Riku O, index files, upload, OPC water model, Part 1, 169 lipids, monolayer area, DOI, Matti Javanainen, water slab, Pulmonary Surfactant Monolayers

Relation: https://figshare.com/articles/dataset/DPPC_POPC_POPG_CHL1_Monolayer_Simulations_With_Charmm36_OPC_Part_2_4_/14346212

الاتاحة: https://doi.org/10.5281/zenodo.3899875

المؤلفون: Lazarenkova, Olga L., von Allmen, Paul, Oyafuso, Fabiano, Lee, Seungwon, Klimeck, Gerhard

مصطلحات موضوعية: atomistic level simulation, nanostructures, electrons, phonons, strain

وصف الملف: 1497360 bytes; application/pdf

Relation: Nano Device Laboratory Seminar, Riverside, California, Fall, 2004.; 04-1385; http://hdl.handle.net/2014/38965

الاتاحة: http://hdl.handle.net/2014/38965

المؤلفون: O.B.M. Hardouin Duparc, N. E. H. Djerouni, O. Khalfallah

المساهمون: LMDM, Université Mentouri Constantine [Algérie] (UMC), Laboratoire des Solides Irradiés (LSI), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS), Bruant, Gaëlle, Université frères Mentouri Constantine I (UMC)

المصدر: Proceedings of the JMSM 2008 Conference
Proceedings of the JMSM 2008 Conference, 2009, 2, pp.1359-1368

مصطلحات موضوعية: Materials science, Grain Boundaries, Condensed matter physics, Alloy, Segregation, chemistry.chemical_element, Atomistic level, Physics and Astronomy(all), engineering.material, Intergranular corrosion, [SPI.MECA]Engineering Sciences [physics]/Mechanics [physics.med-ph], [SPI.MECA] Engineering Sciences [physics]/Mechanics [physics.med-ph], 01 natural sciences, Ni (Ag) system, 010305 fluids & plasmas, Stress (mechanics), Nickel, chemistry, Impurity, 0103 physical sciences, Atom, engineering, Grain boundary, 010306 general physics, High-resolution transmission electron microscopy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::114310065d281fa51f20e4c0221a7c05
https://hal-polytechnique.archives-ouvertes.fr/hal-01012857

المؤلفون: Eleftherios Christofi, Petra Bačová, Vagelis A. Harmandaris

مصطلحات موضوعية: Biophysics, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, typically defined via, reintroducing atomic detail, popular biodegradable polymers, far balance accuracy, stereoisomers multiscale modeling, learn structural correlations, backmapping methods proposed, reintroducing atomistic degrees, model systems starting, e ., molecules, corresponding cg descriptions, complex molecular systems, atomistic model refers, capture material properties, macromolecular systems, structural features, physical properties, homopolymer stereoisomers, encompasses methods, molecular formula, molecular configurations, atomistic level

Relation: https://figshare.com/articles/journal_contribution/Physics-Informed_Deep_Learning_Approach_for_Reintroducing_Atomic_Detail_in_Coarse-Grained_Configurations_of_Multiple_Poly_lactic_acid_Stereoisomers/25328998

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01870.s001
https://figshare.com/articles/journal_contribution/Physics-Informed_Deep_Learning_Approach_for_Reintroducing_Atomic_Detail_in_Coarse-Grained_Configurations_of_Multiple_Poly_lactic_acid_Stereoisomers/25328998

المؤلفون: Sanjana Hari Krishnan, Vaishnavi Devi D. Eswaran, Nitin Prakash Lobo, Bandaru V. N. Phani Kumar

مصطلحات موضوعية: Biophysics, Genetics, Pharmacology, Biotechnology, Cancer, Chemical Sciences not elsewhere classified, type temperature dependence, present study includes, nuclear magnetic resonance, corresponding activation energies, bmim ]­[ osu, bmim ]­[ cl, bmim ][ osu, bmim ][ cl, atomistic level insights, imidazolium octyl sulfate, comprehensive nmr investigation, based ionic liquids, 13 , 1sel , 1 , r <, k <, ionic liquid, based ils, step model, salient feature, relaxation efficacy, model water, investigated ils

Relation: https://figshare.com/articles/journal_contribution/Comprehensive_NMR_Investigation_of_Imidazolium-Based_Ionic_Liquids_BMIM_OSU_and_BMIM_Cl_Impact_on_Binding_and_Dynamics_of_the_Anticancer_Drug_Doxorubicin_Hydrochloride/24581377

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c06036.s001
https://figshare.com/articles/journal_contribution/Comprehensive_NMR_Investigation_of_Imidazolium-Based_Ionic_Liquids_BMIM_OSU_and_BMIM_Cl_Impact_on_Binding_and_Dynamics_of_the_Anticancer_Drug_Doxorubicin_Hydrochloride/24581377

المؤلفون: Phuong H. Nguyen (525808), Philippe Derreumaux (14450)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Immunology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, slower aggregation kinetics, residue 24 changes, human ad brains, ad patients consist, impair aβ42 clearance, atomistic simulations amyloid, truncated aβ peptides, pure aβ42 dimer, aβ42 peptides, ad ), simulations demonstrate, pure buffer, atomistic level, underlying mechanism, quaternary structures, previous results, oligomers play, conformational ensemble, central role, alzheimer ’, also shown

Relation: https://figshare.com/articles/journal_contribution/Insights_into_the_Mixture_of_A_24_and_A_42_Peptides_from_Atomistic_Simulations/21706222

الاتاحة: https://doi.org/10.1021/acs.jpcb.2c07321.s001

المؤلفون: Karteek K. Bejagam (1630741), Carl N. Iverson (2981847), Babetta L. Marrone (1300947), Ghanshyam Pilania (1497331)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Pharmacology, Evolutionary Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, level descriptors, glass-transition temperature, copolymer system, design space, PHA copolymers, chemical space, configuration-dependent variation, force field, T g, PHA copolymer chemical space, configuration dependence, PHA homopolymers, petroleum-based plastics, application-specific optimization, Binary Copolymers, Polyhydroxyalkanoate Biopolymers Po., atomistic-level understanding, PHA-based copolymers, thermomechanical behavior, hydrogen-bond-forming monomers, pair correlation functions

Relation: https://figshare.com/articles/journal_contribution/Composition_and_Configuration_Dependence_of_Glass-Transition_Temperature_in_Binary_Copolymers_and_Blends_of_Polyhydroxyalkanoate_Biopolymers/14742307

الاتاحة: https://doi.org/10.1021/acs.macromol.1c00135.s001

المؤلفون: Lazarenkova, Olga L., von Allmen, Paul, Lee, Seungwon, Oyafuso, Fabiano, Klimeck, Gerhard

مصطلحات موضوعية: phonons, quantum dots, quantum wells, atomistic level simulation

وصف الملف: 249307 bytes; application/pdf

Relation: 12th International Symposium: Nanostructures, Physics and Technology, St. Petersburg, Russia, June 21-25, 2004; 04-0416; http://hdl.handle.net/2014/37990

الاتاحة: http://hdl.handle.net/2014/37990