Search Results - "3D-RISM"

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  1. 1

    Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether by Y.Maruyama, M.Matsugami, Y.Ikuta

    Published in Condensed Matter Physics (2007-09-01)
    Subjects: “…3D-RISM theory…”
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    Article


  2. 2

    An attempt toward the generalized Langevin dynamics simulation by B.Kim, S.-H.Chong, R.Ishizuka, F.Hirata

    Published in Condensed Matter Physics (2008-03-01)
    Subjects: “…3D-RISM…”
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    Article


  3. 3

    Molecular Docking of Endolysins for Studying Peptidoglycan Binding Mechanism by Arina G. Arakelian, Gennady N. Chuev, Timur V. Mamedov

    Published in Molecules (2024-11-01)
    Subjects: “…3D-RISM…”
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    Article


  4. 4

    Molecular Recognition and Self-Organization in Life Phenomena Studied by a Statistical Mechanics of Molecular Liquids, the RISM/3D-RISM Theory by Masatake Sugita, Itaru Onishi, Masayuki Irisa, Norio Yoshida, Fumio Hirata

    Published in Molecules (2021-01-01)
    Subjects: “…RISM/3D-RISM theory…”
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    Article


  5. 5

    Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction by Lizet Casillas, Vahe M. Grigorian, Tyler Luchko

    Published in Molecules (2023-01-01)
    Subjects: “…3D-RISM…”
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    Article


  6. 6

    Structural Stability Analysis of Proteins Using End-to-End Distance: A 3D-RISM Approach by Yutaka Maruyama, Ayori Mitsutake

    Published in J (2022-02-01)
    Subjects: “…3D-RISM…”
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    Article


  7. 7

    Structural Fluctuation, Relaxation, and Folding of Protein: An Approach Based on the Combined Generalized Langevin and RISM/3D-RISM Theories by Fumio Hirata

    Published in Molecules (2023-10-01)
    Subjects: “…RISM/3D-RISM…”
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    Article


  8. 8

    Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory by Dipankar Roy, Devjyoti Dutta, Andriy Kovalenko

    Published in Physchem (2021-09-01)
    Subjects: “…3D-RISM-KH…”
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    Article


  9. 9

    Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory by Dipankar Roy, Andriy Kovalenko

    Published in Molecules (2022-10-01)
    Subjects: “…3D-RISM-KH…”
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    Article


  10. 10

    Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory by Dipankar Roy, Andriy Kovalenko

    Published in J (2021-10-01)
    Subjects: “…3D-RISM-KH…”
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    Article


  11. 11

    Recent Developments of Computational Methods for p<i>K</i><sub>a</sub> Prediction Based on Electronic Structure Theory with Solvation Models by Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida

    Published in J (2021-12-01)
    Subjects: “…3D-RISM…”
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    Article


  12. 12

    Molecular theory of solvation: Methodology summary and illustrations by A. Kovalenko

    Published in Condensed Matter Physics (2015-09-01)
    Subjects: “…3D-RISM-KH molecular theory of solvation…”
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    Article


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