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Alexander D. MacKerell

3 results in Authors: Alexander D. MacKerell

Theoretical and Computational Chemistry

An Integrated Covalent Drug Design Workflow using Site-Identification by Ligand Competitive Saturation

Wenbo Yu, David J. Weber, Alexander D. MacKerell

Version 1 posted 28 February 2023

551

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Theoretical and Computational Chemistry

Modeling Ligand Binding Site Water Networks with Site-Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities

Anmol Kumar, Himanshu Goel, Wenbo Yu, Mingtian Zhao, Alexander D. MacKerell

Version 2 posted 09 September 2024

315

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Physical Chemistry

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation

Anmol Kumar, Alexander D. MacKerell Jr.

Version 1 posted 29 February 2024

360

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