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Academic Journal

Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water.

  • Authors : Gazmeh M; Faculty of Chemical, Petroleum and Gas Engineering, Semnan University, Semnan, 3513119111, Iran.; Khajenoori M

Subjects: Curcuma*/Curcuma*/Curcuma*/chemistry ; Molecular Dynamics Simulation* ; Plant Extracts*/Plant Extracts*/Plant Extracts*/chemistry

  • Source: Scientific reports [Sci Rep] 2024 Nov 13; Vol. 14 (1), pp. 27788. Date of Electronic Publication: 2024 Nov 13.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Microheterogeneity in Liquid Water Associated with Hydrogen-Bond Cooperativity-IR Spectroscopic and MD Simulation Study of Temperature Effect.

  • Authors : Filipczak P; Department of Molecular Physics, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland.; Kozanecki M

Subjects: Water*/Water*/Water*/chemistry ; Molecular Dynamics Simulation*; Hydrogen Bonding

  • Source: International journal of molecular sciences [Int J Mol Sci] 2025 May 28; Vol. 26 (11). Date of Electronic Publication: 2025 May 28.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Residue-Specific Structural and Dynamical Coupling of Protein and Hydration Water Revealed by Molecular Dynamics Simulations.

  • Authors : Wang S; College of Informatics, Huazhong Agricultural University, Wuhan 430070, China.; Advanced Materials Thrust, Function Hub, The Hong Kong University of Science and Technology (Guangzhou), Guangzhou 511400, China.

Subjects: Molecular Dynamics Simulation* ; Water*/Water*/Water*/chemistry ; Proteins*/Proteins*/Proteins*/chemistry

  • Source: Biomolecules [Biomolecules] 2025 May 02; Vol. 15 (5). Date of Electronic Publication: 2025 May 02.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101596414 Publication Model: Electronic Cited Medium: Internet ISSN: 2218-273X

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Academic Journal

Water in peripheral TM-interfaces of Orai1-channels triggers pore opening.

  • Authors : Hopl V; Institute of Biophysics, JKU Life Science Center, Johannes Kepler University Linz, Linz, Austria.; Tiffner A

Subjects: ORAI1 Protein*/ORAI1 Protein*/ORAI1 Protein*/metabolism ; ORAI1 Protein*/ORAI1 Protein*/ORAI1 Protein*/genetics ; ORAI1 Protein*/ORAI1 Protein*/ORAI1 Protein*/chemistry

  • Source: Communications biology [Commun Biol] 2024 Nov 16; Vol. 7 (1), pp. 1522. Date of Electronic Publication: 2024 Nov 16.Publisher: Nature Publishing Group UK Country of Publication: England NLM ID: 101719179 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Computational engineering of water-soluble human potassium ion channels through QTY transformation.

  • Authors : Smorodina E; Laboratory for Computational and Systems Immunology, Department of Immunology, University of Oslo, Oslo University Hospital, Oslo, Norway.; Tao F

Subjects: Solubility* ; Water*/Water*/Water*/chemistry ; Hydrophobic and Hydrophilic Interactions*

  • Source: Scientific reports [Sci Rep] 2024 Nov 15; Vol. 14 (1), pp. 28159. Date of Electronic Publication: 2024 Nov 15.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Permeation mechanisms of hydrogen peroxide and water through Plasma Membrane Intrinsic Protein aquaporins.

  • Authors : Chevriau J; Universidad de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Instituto de Química y Fisicoquímica Biológica (IQUIFIB), Buenos Aires, Argentina.; De Palma GZ

Subjects: Hydrogen Peroxide*/Hydrogen Peroxide*/Hydrogen Peroxide*/metabolism ; Aquaporins*/Aquaporins*/Aquaporins*/metabolism ; Aquaporins*/Aquaporins*/Aquaporins*/chemistry

  • Source: The Biochemical journal [Biochem J] 2024 Oct 02; Vol. 481 (19), pp. 1329-1347.Publisher: Published by Portland Press on behalf of the Biochemical Society Country of Publication: England NLM ID: 2984726R Publication Model: Print Cited

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Academic Journal

Calculated hydration free energies become less accurate with increases in molecular weight.

  • Authors : Ivanov SM; Faculty of Pharmacy, Medical University of Sofia, Sofia, Bulgaria.

Subjects: Molecular Weight* ; Thermodynamics* ; Molecular Dynamics Simulation*

  • Source: PloS one [PLoS One] 2024 Sep 19; Vol. 19 (9), pp. e0309996. Date of Electronic Publication: 2024 Sep 19 (Print Publication: 2024).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Academic Journal

Microscopic Mechanism Study on Gas-Crude-Oil Interactions During the CO 2 Flooding Process in Water-Bearing Reservoirs.

  • Authors : Xia W; Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an 710049, China.; Wang YB

Subjects: Carbon Dioxide*/Carbon Dioxide*/Carbon Dioxide*/chemistry ; Water*/Water*/Water*/chemistry ; Petroleum*/Petroleum*/Petroleum*/analysis

  • Source: International journal of molecular sciences [Int J Mol Sci] 2025 Jul 03; Vol. 26 (13). Date of Electronic Publication: 2025 Jul 03.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Hydration- and Temperature-Dependent Fluorescence Spectra of Laurdan Conformers in a DPPC Membrane.

  • Authors : Knippenberg S; Theory Lab, Hasselt University, Agoralaan Building D, 3590 Diepenbeek, Belgium.; De K

Subjects: 1,2-Dipalmitoylphosphatidylcholine*/1,2-Dipalmitoylphosphatidylcholine*/1,2-Dipalmitoylphosphatidylcholine*/chemistry ; Temperature* ; 2-Naphthylamine*/2-Naphthylamine*/2-Naphthylamine*/analogs & derivatives

  • Source: Cells [Cells] 2024 Jul 23; Vol. 13 (15). Date of Electronic Publication: 2024 Jul 23.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101600052 Publication Model: Electronic Cited Medium: Internet ISSN: 2073-4409

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Academic Journal

Thermodynamics Properties of Leucine and Isoleucine Peptides in Water.

  • Authors : Chapagain S; Central Department of Physics, Tribhuvan University, Kathmandu, Nepal.; Ojha S

Subjects: Leucine*/Leucine*/Leucine*/chemistry ; Isoleucine*/Isoleucine*/Isoleucine*/chemistry ; Water*/Water*/Water*/chemistry

  • Source: ChemistryOpen [ChemistryOpen] 2025 Apr; Vol. 14 (4), pp. e202400209. Date of Electronic Publication: 2025 Jan 28.Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 101594811 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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  • 1-10 of  3,225 results for ""Molecular Dynamics Simulation""