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October 17, 2024Journal of Chemical Information and ModelingOpen Access

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

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Abstract

and the role of conformational selection vs induced-fit mechanism in the formation of these cryptic pockets.

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Vithani et al. (2024) studied this question.

synapsesocial.com/papers/6a212441f69db56553c3bcdc https://doi.org/10.1021/acs.jcim.4c01435

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