نتائج البحث

Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes.

• Authors : Wang L; School of Science, Shandong Jiaotong University, Jinan, PR China.; Lu D

Subjects: Molecular Dynamics Simulation*; Entropy ; Protein Binding

• Source: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2023 Dec; Vol. 38 (1), pp. 84-99.Publisher: Taylor & Francis Country of Publication: England NLM ID: 101150203 Publication Model: Print Cited Medium: Internet ISSN: 1475-6374

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High Energy Channeling and Malleable Transition States: Molecular Dynamics Simulations and Free Energy Landscapes for the Thermal Unfolding of Protein U1A and 13 Mutants.

• Authors : Dang NL; Department of Chemistry and Molecular Biophysics Program, Wesleyan University, Middletown, CT 06459, USA.; Baranger AM

Subjects: Molecular Dynamics Simulation* ; Protein Folding*; Protein Structure, Secondary

• Source: Biomolecules [Biomolecules] 2022 Jul 04; Vol. 12 (7). Date of Electronic Publication: 2022 Jul 04.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101596414 Publication Model: Electronic Cited Medium: Internet ISSN: 2218-273X

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Binding Kinetics Toolkit for Analyzing Transient Molecular Conformations and Computing Free Energy Landscapes.

• Authors : Ruzmetov, Talant; Montes, Ruben; Sun, Jianan

Subjects: Ligands; Kinetics; Molecular Dynamics Simulation

• Source: The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory. 126(46)

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Histone acetylation dependent energy landscapes in tri-nucleosome revealed by residue-resolved molecular simulations.

• Authors : Chang L; Department of Biophysics, Graduate School of Science, Kyoto University, Kitashirakawa, Sakyo 606-8502, Kyoto Japan.; Takada S

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

• Source: Scientific reports [Sci Rep] 2016 Oct 04; Vol. 6, pp. 34441. Date of Electronic Publication: 2016 Oct 04.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Structures and free energy landscapes of aqueous zinc(II)-bound amyloid-β(1-40) and zinc(II)-bound amyloid-β(1-42) with dynamics.

• Authors : Wise-Scira O; Department of Chemistry, The University of Texas at San Antonio, San Antonio, TX 78249, USA.; Xu L

Subjects: Molecular Dynamics Simulation* ; Thermodynamics*; Amyloid beta-Peptides/Amyloid beta-Peptides/Amyloid beta-Peptides/*chemistry

• Source: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2012 Aug; Vol. 17 (6), pp. 927-38. Date of Publisher: Springer Country of Publication: Germany NLM ID: 9616326 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1432-1327

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Graded activation and free energy landscapes of a muscarinic G-protein–coupled receptor

• Authors : Miao, Yinglong; McCammon, J Andrew

Subjects: Underpinning research; 1.1 Normal biological development and functioning; Generic health relevance

• Source: Proceedings of the National Academy of Sciences of the United States of America. 113(43)

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Energy landscapes for proteins described by the UNRES coarse-grained potential.

• Authors : Wesołowski, Patryk A; Sieradzan, Adam K; Winnicki, Michał J

Subjects: Energy landscape; Potential energy surface; Proteins

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Conformational States of the GDP- and GTP-Bound HRAS Affected by A59E and K117R: An Exploration from Gaussian Accelerated Molecular Dynamics.

• Authors : Yu Z; Shandong Key Laboratory of Biophysics, Dezhou University, Dezhou 253023, China.; Wang Z

Subjects: Molecular Dynamics Simulation* ; Signal Transduction*; Mutation

• Source: Molecules (Basel, Switzerland) [Molecules] 2024 Jan 30; Vol. 29 (3). Date of Electronic Publication: 2024 Jan 30.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Probing mutation-induced conformational transformation of the GTP/M-RAS complex through Gaussian accelerated molecular dynamics simulations.

• Authors : Bao H; School of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, China.; Wang W

Subjects: Molecular Dynamics Simulation* ; ras Proteins*/ras Proteins*/ras Proteins*/genetics ; ras Proteins*/ras Proteins*/ras Proteins*/chemistry

• Source: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2023 Dec; Vol. 38 (1), pp. 2195995.Publisher: Taylor & Francis Country of Publication: England NLM ID: 101150203 Publication Model: Print Cited Medium: Internet ISSN: 1475-6374

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High Energy Channeling and Malleable Transition States: Molecular Dynamics Simulations and Free Energy Landscapes for the Thermal Unfolding of Protein U1A and 13 Mutants

• Authors : Na Le Dang; Anne M. Baranger; David L. Beveridge

Subjects: Protein Folding; Molecular dynamics; protein unfolding

• Source: Biomolecules; Volume 12; Issue 7; Pages: 940

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