Search Results

Display Settings
Results per page: 10
Sort By: Relevance
Filter
  • 1-10 of  4,988 results for ""Molecular Dynamics Simulation""

Your Filters

Subject : solvents
Reset filters
Item request has been placed! ×
Item request cannot be made. ×
loading  Processing Request
Academic Journal

Investigation of solvent extraction of acetic acid and acetone from water in the presence of SiO 2 nanoparticles using molecular dynamics simulation.

  • Authors : Moradi H; Surface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.; Bahmanyar H

Subjects: Silicon Dioxide*/Silicon Dioxide*/Silicon Dioxide*/chemistry ; Molecular Dynamics Simulation* ; Acetone*/Acetone*/Acetone*/chemistry

  • Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Dec; Vol. 133, pp. 108871. Date of Electronic Publication: 2024 Sep 21.Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet

Record details

Read More Add to Saved list
×
Academic Journal

Calculation of solvation force in molecular dynamics simulation by deep-learning method.

  • Authors : Liao J; Biomolecular Physics and Modeling Group, School of Physics, Huazhong University of Science and Technology, Wuhan, Hubei, China.; Wu M

Subjects: Molecular Dynamics Simulation* ; Deep Learning* ; Solvents*/Solvents*/Solvents*/chemistry

  • Source: Biophysical journal [Biophys J] 2024 Sep 03; Vol. 123 (17), pp. 2830-2838. Date of Electronic Publication: 2024 Mar 04.Publisher: Cell Press Country of Publication: United States NLM ID: 0370626 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Read More Add to Saved list
×
Academic Journal

Understanding the relationship between preferential interactions of peptides in water-acetonitrile mixtures with protein-solvent contact surface area.

  • Authors : Phougat M; School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, 110067, India. .; Sahni NS

Subjects: Acetonitriles*/Acetonitriles*/Acetonitriles*/chemistry ; Water*/Water*/Water*/chemistry ; Solvents*/Solvents*/Solvents*/chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 Nov 13; Vol. 38 (1), pp. 38. Date of Electronic Publication: 2024 Nov 13.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951

Record details

Read More Add to Saved list
×
Academic Journal

Organic-solvent ditch overlap in reversed-phase liquid chromatography: A molecular dynamics simulation study in cylindrical 6-12 nm-diameter pores.

  • Authors : Tallarek U; Department of Chemistry, Philipps-Universität Marburg, Hans-Meerwein-Strasse 4, Marburg 35032, Germany. Electronic address: .; Trebel N

Subjects: Chromatography, Reverse-Phase*/Chromatography, Reverse-Phase*/Chromatography, Reverse-Phase*/methods ; Molecular Dynamics Simulation* ; Acetonitriles*/Acetonitriles*/Acetonitriles*/chemistry

  • Source: Journal of chromatography. A [J Chromatogr A] 2024 Jul 05; Vol. 1726, pp. 464960. Date of Electronic Publication: 2024 May 01.Publisher: Elsevier Country of Publication: Netherlands NLM ID: 9318488 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Read More Add to Saved list
×
Academic Journal

Structural, Solvent, and Temperature Effects on Protein Junction Conductance.

  • Authors : Jonnalagadda GN; Faculty of Science, University of South Bohemia, Branišovská 1760, 370 05 České Budějovice, Czech Republic.; Wu X

Subjects: Molecular Dynamics Simulation* ; Solvents*/Solvents*/Solvents*/chemistry ; Temperature*

  • Source: The journal of physical chemistry letters [J Phys Chem Lett] 2024 Nov 21; Vol. 15 (46), pp. 11608-11614. Date of Electronic Publication: 2024 Nov 12.Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet

Record details

Read More Add to Saved list
×
Academic Journal

CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis.

  • Authors : Bruciaferri N; Department of Integrative Structural and Computational Biology, Scripps Research, La Jolla, California 92037, United States.; Eberhardt J

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

  • Source: Journal of chemical information and modeling [J Chem Inf Model] 2024 Nov 11; Vol. 64 (21), pp. 8227-8235. Date of Electronic Publication: 2024 Oct 22.Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet

Record details

Read More Add to Saved list
×
Academic Journal

Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug.

  • Authors : Verma NL; Department of Chemistry, K. R. (PG) College, Mathura 281001, U.P, India.; Kumar S

Subjects: Antineoplastic Agents*/Antineoplastic Agents*/Antineoplastic Agents*/chemistry ; Antineoplastic Agents*/Antineoplastic Agents*/Antineoplastic Agents*/pharmacology ; Molecular Docking Simulation*

  • Source: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2025 Feb 05; Vol. 326, pp. 125263. Date ofPublisher: Elsevier Country of Publication: England NLM ID: 9602533 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3557

Record details

Read More Add to Saved list
×
Academic Journal

Comparative assessment of physics-based in silico methods to calculate relative solubilities.

  • Authors : Suarez AG; Bayer AG, Pharmaceuticals, Structural Biology & Computational Design, Wuppertal, Germany.; Bayer AG, Crop Science, Data Science, Monheim, Germany.

Subjects: Solvents*/Solvents*/Solvents*/chemistry ; Solubility* ; Quantum Theory*

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 Oct 29; Vol. 38 (1), pp. 36. Date of Electronic Publication: 2024 Oct 29.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951

Record details

Read More Add to Saved list
×
Academic Journal

Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents.

  • Authors : Waibl F; Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.; Casagrande F

Subjects: Macrocyclic Compounds*/Macrocyclic Compounds*/Macrocyclic Compounds*/chemistry ; Molecular Dynamics Simulation* ; Magnetic Resonance Spectroscopy*

  • Source: Journal of chemical information and modeling [J Chem Inf Model] 2024 Oct 28; Vol. 64 (20), pp. 7938-7948. Date of Electronic Publication: 2024 Oct 15.Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet

Record details

Read More Add to Saved list
×
Academic Journal

Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA.

  • Authors : Kolesnikov ES; Department of Physics, Virginia Tech, Blacksburg, Virginia 24061, United States.; Xiong Y

Subjects: Molecular Dynamics Simulation* ; DNA*/DNA*/DNA*/chemistry ; Solvents*/Solvents*/Solvents*/chemistry

  • Source: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Oct 08; Vol. 20 (19), pp. 8724-8739. Date of Electronic Publication: 2024 Sep 16.Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet

Record details

Read More Add to Saved list
×
  • 1-10 of  4,988 results for ""Molecular Dynamics Simulation""