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2 results in Keywords: PaCS-MD

Theoretical and Computational Chemistry

Construction of PROTAC-Mediated Ternary Complex Structure Distribution Profiles Using Extensive Conformational Search

Genki Kudo, Takumi Hirao, Ryuhei Harada, Yasuteru Shigeta, Takatsugu Hirokawa, Ryunosuke Yoshino

Version 1 posted 17 April 2024

645

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Biological and Medicinal Chemistry

Binding Free Energy of Protein/Ligand Complexes Calculated using Dissociation Parallel Cascade Selection Molecular Dynamics and Markov State Model

Hiroaki Hata, Duy Tran, Mohamed Marzouk, Akio Kitao

Version 1 posted 19 August 2021

577

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