المؤلفون: Martin S. Engler, Bertrand Caron, Lourens Veen, Daan P. Geerke, Alan E. Mark, Gunnar W. Klau

المصدر: Algorithms for Molecular Biology, Vol 14, Iss 1, Pp 1-10 (2019)

مصطلحات موضوعية: Multiple-choice knapsack, Integer Linear Programming, Pseudo-polynomial Dynamic Programming, Partial charge assignment, Molecular dynamics simulations, Biology (General), QH301-705.5, Genetics, QH426-470

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s13015-019-0138-7; https://doaj.org/toc/1748-7188

URL الوصول: https://doaj.org/article/f62d9c28f3f74c72a76a1a758d6078e7

المؤلفون: David Poger, Sanja Pöyry, Alan E. Mark

المصدر: ACS Omega, Vol 3, Iss 12, Pp 16453-16464 (2018)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2470-1343

URL الوصول: https://doaj.org/article/b252f34be1aa4627a34eef073f333d9f

المؤلفون: Torsten John, Aldo Rampioni, David Poger, Alan E. Mark

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Ecology, Developmental Biology, Computational Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, short peptide gnnqqny, study alternative mechanisms, mature multilayer structures, molecular dynamics simulations, amyloid fibril growth, mature structures, molecular insights, fibrillar structures, fibril growth, pathological states, occur readily, isolated fibrils, gnnqqny protofibrils, competitive pathways

Relation: https://figshare.com/articles/journal_contribution/Molecular_Insights_into_the_Dynamics_of_Amyloid_Fibril_Growth_Elongation_and_Lateral_Assembly_of_GNNQQNY_Protofibrils/25020362

الاتاحة: https://doi.org/10.1021/acschemneuro.3c00754.s001
https://figshare.com/articles/journal_contribution/Molecular_Insights_into_the_Dynamics_of_Amyloid_Fibril_Growth_Elongation_and_Lateral_Assembly_of_GNNQQNY_Protofibrils/25020362

المؤلفون: Alan E. Mark, Sharif Nada, Martin Stroet

مصطلحات موضوعية: quantum mechanical, calculation, computation, molecule, atom, data, Australian Data Partnerships, ACSC

Relation: https://zenodo.org/communities/ardc; https://doi.org/10.5281/zenodo.8198452; https://doi.org/10.5281/zenodo.8198453; oai:zenodo.org:8198453

الاتاحة: https://doi.org/10.5281/zenodo.8198453

المؤلفون: Tu Lan (3199974), Peng Wu (210686), Ziyi Liu (1540222), Martin Stroet (2138203), Jiali Liao (3199977), Zhifang Chai (72388), Alan E. Mark (535969), Ning Liu (168279), Dongqi Wang (1483384)

مصطلحات موضوعية: Biophysics, Biochemistry, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, transmission electron microscopy, fourier transform infrared, dynamic light scattering, based remediation strategies, ha model employed, experiment molecular dynamics, strong propensity, simulation results, minimizing contact, maximizing contact, like aggregate, humic acid, ha molecule, ha concentration, experimental data, direct implications, contaminated sites, compact conformation, combining simulation

Relation: https://figshare.com/articles/journal_contribution/Understanding_the_Effect_of_pH_on_the_Solubility_and_Aggregation_Extent_of_Humic_Acid_in_Solution_by_Combining_Simulation_and_the_Experiment/17846957

الاتاحة: https://doi.org/10.1021/acs.est.1c05938.s001

المؤلفون: Martin Stroet, Stephen Sanderson, Audrey V. Sanzogni, Sharif Nada, Thomas Lee, Bertrand Caron, Alan E. Mark, Paul L. Burn

المصدر: Journal of Chemical Information and Modeling. 63:2-8

مصطلحات موضوعية: General Chemical Engineering, General Chemistry, Library and Information Sciences, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc5d9264f0b744b2095ade02630f2518
https://doi.org/10.1021/acs.jcim.2c01334

المؤلفون: Karmen Condic-Jurkic, Nandhitha Subramanian, Alan E Mark, Megan L O'Mara

المصدر: PLoS ONE, Vol 13, Iss 1, p e0191882 (2018)

مصطلحات موضوعية: Medicine, Science

Relation: http://europepmc.org/articles/PMC5785007?pdf=render; https://doaj.org/toc/1932-6203; https://doaj.org/article/6072464ad0f84020a775c11a4754739c

الاتاحة: https://doi.org/10.1371/journal.pone.0191882
https://doaj.org/article/6072464ad0f84020a775c11a4754739c

المؤلفون: Shelley Barfoot, Alan E. Mark, David Poger

المصدر: Biochemistry. 59:4051-4058

مصطلحات موضوعية: Protein Conformation, Lipid Bilayers, Molecular Dynamics Simulation, medicine.disease_cause, 01 natural sciences, Biochemistry, Protein Structure, Secondary, 03 medical and health sciences, Viral Envelope Proteins, Viral envelope, 0103 physical sciences, medicine, Lipid bilayer, 030304 developmental biology, Helix bundle, chemistry.chemical_classification, 0303 health sciences, Fusion, Ebola virus, 010304 chemical physics, Protein Stability, Virus Internalization, Ebolavirus, Fusion protein, Membrane, chemistry, Biophysics, Glycoprotein, Viral Fusion Proteins

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf17acc6f3bcb5002d66cb020a14895f
https://doi.org/10.1021/acs.biochem.0c00527

المؤلفون: Tu Lan, Peng Wu, Ziyi Liu, Martin Stroet, Jiali Liao, Zhifang Chai, Alan E. Mark, Ning Liu, Dongqi Wang

المصدر: Environmental sciencetechnology. 56(2)

مصطلحات موضوعية: Solubility, Environmental Chemistry, Water, General Chemistry, Hydrogen-Ion Concentration, Molecular Dynamics Simulation, Humic Substances

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1bf26f6fed7c4a6b6091c5d83054f1f7
https://pubmed.ncbi.nlm.nih.gov/34981918

المؤلفون: Cheng Li, Alex Chi Wu, Rob Marc Go, Jacob Malouf, Mark S Turner, Alpeshkumar K Malde, Alan E Mark, Robert G Gilbert

المصدر: PLoS ONE, Vol 10, Iss 4, p e0125507 (2015)

مصطلحات موضوعية: Medicine, Science

وصف الملف: electronic resource

Relation: http://europepmc.org/articles/PMC4395411?pdf=render; https://doaj.org/toc/1932-6203

URL الوصول: https://doaj.org/article/70db23f0bdcc4bbeabab818d5ea4f3d5

المؤلفون: Glen van den Bergen, David Poger, Martin Stroet, Bertrand Caron, Alan E. Mark

المصدر: FEBS Letters. 594:1062-1080

مصطلحات موضوعية: Models, Molecular, Pore Forming Cytotoxic Proteins, Protein Conformation, alpha-Helical, 0303 health sciences, Chemistry, 030302 biochemistry & molecular biology, Antimicrobial peptides, Biophysics, Water, Membranes, Artificial, Cell Biology, Biochemistry, 03 medical and health sciences, Membrane, Structural Biology, Membrane curvature, α helical, Amphiphile, Genetics, Molecular Biology, Algorithms, 030304 developmental biology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd8ea37f9a5f2fecdd887454305a9b32
https://doi.org/10.1002/1873-3468.13705

المؤلفون: Alan E. Mark, Thomas Lee, Paul L. Burn

المصدر: Chemistry of Materials. 31:6918-6924

مصطلحات موضوعية: Diffraction, Materials science, Silicon, Organic solar cell, General Chemical Engineering, chemistry.chemical_element, General Chemistry, Substrate (electronics), 7. Clean energy, chemistry, Vacuum deposition, Materials Chemistry, Surface roughness, Thin film, Composite material, Layer (electronics)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::fafe9f947f0f88661851ff4df34b5dc3
https://doi.org/10.1021/acs.chemmater.9b01337

المؤلفون: Stephen, Sanderson, George, Vamvounis, Alan E, Mark, Paul L, Burn, Ronald D, White, Bronson W, Philippa

المصدر: The Journal of chemical physics. 154(16)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::73ac762656bc241807222282d87f71c6
https://pubmed.ncbi.nlm.nih.gov/33940818

المؤلفون: Megan L O'Mara, Alan E Mark

المصدر: PLoS ONE, Vol 9, Iss 3, p e91916 (2014)

مصطلحات موضوعية: Medicine, Science

وصف الملف: electronic resource

Relation: http://europepmc.org/articles/PMC3954865?pdf=render; https://doaj.org/toc/1932-6203

URL الوصول: https://doaj.org/article/8129a24d461e49d496b111fb71e69d42

المؤلفون: Alan E. Mark, Xavier Daura, Wilfred F. van Gunsteren, Sereina Riniker, Chris Oostenbrink, Philippe H. Hünenberger, Bruno A. C. Horta, Niels Hansen, Maria Pechlaner, Patrick F.J. Fuchs

المصدر: Chemphyschem : a European journal of chemical physics and physical chemistry. 22(3)

مصطلحات موضوعية: Physics, Uncertainty, Equations of motion, 02 engineering and technology, Molecular systems, Molecular Dynamics Simulation, 010402 general chemistry, 021001 nanoscience & nanotechnology, computer.software_genre, 01 natural sciences, Interaction function, Atomic and Molecular Physics, and Optics, Force field (chemistry), 0104 chemical sciences, Simulation software, Structure-Activity Relationship, Quantum Theory, Computer Simulation, Boundary value problem, Statistical physics, Physical and Theoretical Chemistry, 0210 nano-technology, computer, Algorithms

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f53a5a49327bd1512c694c530c4d973
https://pubmed.ncbi.nlm.nih.gov/33377305

المؤلفون: Thomas Lee, Alan E. Mark, Paul L. Burn, Audrey V. Sanzogni

المصدر: ACS applied materialsinterfaces. 12(36)

مصطلحات موضوعية: inorganic chemicals, Materials science, Morphology (linguistics), technology, industry, and agriculture, 02 engineering and technology, equipment and supplies, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Organic semiconductor, Molecular dynamics, Chemical engineering, Solvent evaporation, OLED, General Materials Science, Thin film, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64ede64b96bfa04df969f7b0b73c2239
https://pubmed.ncbi.nlm.nih.gov/32844643

المؤلفون: Alan E. Mark, Christine Peter

المصدر: Current opinion in structural biology. 61

مصطلحات موضوعية: Structure-Activity Relationship, Structural Biology, Political science, Drug Design, MEDLINE, Library science, Humans, Computer Simulation, Models, Theoretical, Molecular Biology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5e7ba12d18ed33fc67488303433d4ef
https://pubmed.ncbi.nlm.nih.gov/32146080

المؤلفون: Alpeshkumar K. Malde, Koen M. Visscher, Martin Stroet, Alan E. Mark, Bertrand Caron

المساهمون: AIMMS, Molecular and Computational Toxicology

المصدر: Malde, A K, Stroet, M, Caron, B, Visscher, K M & Mark, A E 2018, ' Predicting the Prevalence of Alternative Warfarin Tautomers in Solution ', Journal of Chemical Theory and Computation, vol. 14, no. 8, pp. 4405-4415 . https://doi.org/10.1021/acs.jctc.8b00453
Journal of Chemical Theory and Computation, 14(8), 4405-4415. American Chemical Society

مصطلحات موضوعية: Work (thermodynamics), Thermodynamics, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, symbols.namesake, Molecular dynamics, 0103 physical sciences, Physical and Theoretical Chemistry, 010304 chemical physics, Chemistry, Solvation, Anticoagulants, Water, Stereoisomerism, Tautomer, Standard enthalpy of formation, 0104 chemical sciences, Computer Science Applications, Gibbs free energy, Solutions, Models, Chemical, Solvents, symbols, Racemic mixture, Warfarin, Enantiomer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db04a1478a8663b6c0dc0b1dd9d8c103
https://doi.org/10.1021/acs.jctc.8b00453

المؤلفون: Natalie J Saez, Mehdi Mobli, Michael Bieri, Irène R Chassagnon, Alpeshkumar K Malde, Roland Gamsjaeger, Alan E Mark, Paul R Gooley, Lachlan D Rash, Glenn F King

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://molpharm.aspetjournals.org/content/molpharm/80/5/796.full.pdf.

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1055.3313; http://molpharm.aspetjournals.org/content/molpharm/80/5/796.full.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1055.3313
http://molpharm.aspetjournals.org/content/molpharm/80/5/796.full.pdf

المؤلفون: Daniela S Mueller, Thorsten Kampmann, Ragothaman Yennamalli, Paul R Young †, Bostjan Kobe, †|| ¶, Alan E Mark

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://www.biochemsoctrans.org/content/ppbiost/36/1/43.full.pdf.

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1049.795; http://www.biochemsoctrans.org/content/ppbiost/36/1/43.full.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1049.795
http://www.biochemsoctrans.org/content/ppbiost/36/1/43.full.pdf