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Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?
J Comput Chem. 2024 Apr 25. doi: 10.1002/jcc.27373. Online ahead of print.
J Comput Chem. 2024.
PMID: 38661234
On hidden anisotropy of formally charged fragments.
Shaimardanov AR, Shulga DA, Palyulin VA.
Shaimardanov AR, et al.
J Comput Chem. 2023 May 15;44(13):1312-1315. doi: 10.1002/jcc.27083. Epub 2023 Feb 14.
J Comput Chem. 2023.
PMID: 36786238
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Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features.
Shulga DA, Shaimardanov AR, Ivanov NN, Palyulin VA.
Shulga DA, et al. Among authors: shaimardanov ar.
Int J Mol Sci. 2022 Nov 30;23(23):15018. doi: 10.3390/ijms232315018.
Int J Mol Sci. 2022.
PMID: 36499344
Free PMC article.
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Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?
Shaimardanov AR, Shulga DA, Palyulin VA.
Shaimardanov AR, et al.
J Phys Chem A. 2022 Sep 15;126(36):6278-6294. doi: 10.1021/acs.jpca.2c02722. Epub 2022 Sep 2.
J Phys Chem A. 2022.
PMID: 36054931
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Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity.
Shaimardanov AR, Shulga DA, Palyulin VA.
Shaimardanov AR, et al.
J Chem Inf Model. 2019 Apr 22;59(4):1434-1443. doi: 10.1021/acs.jcim.8b00848. Epub 2019 Apr 3.
J Chem Inf Model. 2019.
PMID: 30883114
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