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Arslan R Shaimardanov

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Journal of Computational Chemistry|April 25, 2024

Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin

Journal of Computational Chemistry|February 14, 2023

On hidden anisotropy of formally charged fragmentsArslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin

The Journal of Physical Chemistry. A|September 2, 2022

Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin

Journal of Chemical Information and Modeling|March 19, 2019

Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical ComplexityArslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin

International Journal of Molecular Sciences|December 11, 2022

Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural FeaturesDmitry A Shulga, Arslan R Shaimardanov, Nikita N Ivanov, et al.

Pageof 1

Search research articles

Showing results (1-10 of 5) with videos related to

Sort By:

Pageof 1

Journal of Computational Chemistry|April 25, 2024

Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin

Journal of Computational Chemistry|February 14, 2023

On hidden anisotropy of formally charged fragmentsArslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin

The Journal of Physical Chemistry. A|September 2, 2022

Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin

Journal of Chemical Information and Modeling|March 19, 2019

Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical ComplexityArslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin

International Journal of Molecular Sciences|December 11, 2022

Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural FeaturesDmitry A Shulga, Arslan R Shaimardanov, Nikita N Ivanov, et al.

Pageof 1