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4 results in Authors: Anmol Kumar

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

351

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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

435

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Biological and Medicinal Chemistry

Antiplasmodial diterpenoid alkaloid from Aconitum heterophyllum: Isolation, characterization, and UHPLC-DAD based quantification

Anmol -, Surekha Kumari, Rakesh Kumar, Raman Singh, Gaurav Aggarwal, Prakhar Agrawal, Dinkar Sahal, Upendra Sharma

Version 1 posted 26 October 2021

535

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Theoretical and Computational Chemistry

Combined physics- and machine-learning-based method to identify druggable binding sites using SILCS-Hotspots

Erik Nordquist, Mingtian Zhao, Anmol Kumar, Alex MacKerell

Version 2 posted 20 August 2024

382

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1

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