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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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cryptic pockets

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3 results in Keywords: cryptic pockets

Theoretical and Computational Chemistry

Drug Repurposing Studies Targeting SARS-nCoV2: An Ensemble Docking Approach on Drug Target 3C-like Protease (3CLpro)

Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Asheet Kumar Nath, Hemant Darbari, Rajendra Joshi

Version 1 posted 04 May 2020

663

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3

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Theoretical and Computational Chemistry

Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations

P. Bernát Szabó, Francesc Sabanés Zariquiey, Juan José Nogueira

Version 1 posted 30 July 2021

266

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Biological and Medicinal Chemistry

Exploration of cryptic pockets using enhanced sampling along normal modes: A case study of KRAS G12D

Neha Vithani, She Zhang, Jeffrey P. Thompson, Lara A. Patel, Alex Demidov, Junchao Xia, Alexander Balaeff, Ahmet Mentes, Yelena A. Arnautova, Anna Kohlmann, J. David Lawson, Anthony Nicholls, A Geoffrey Skillman, David N. LeBard

Version 1 posted 05 August 2024

317

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