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List of works by David E. Shaw

Atomic-Level Description of Protein Folding inside the GroEL Cavity

scientific article published on 19 October 2018

Characterizing Receptor Flexibility to Predict Mutations That Lead to Human Adaptation of Influenza Hemagglutinin

scientific article published on 11 July 2022

Development of a Force Field for the Simulation of Single-Chain Proteins and Protein-Protein Complexes

scientific article published on 09 March 2020

Entry from the Lipid Bilayer: A Possible Pathway for Inhibition of a Peptide G Protein-Coupled Receptor by a Lipophilic Small Molecule

scientific article published on 27 August 2018

Fragment Hits: What do They Look Like and How do They Bind?

scientific article published on 01 April 2019

How does a small molecule bind at a cryptic binding site?

scientific article published on 03 March 2022

Midtown splines: An optimal charge assignment for electrostatics calculations

scientific article published on 01 December 2020

Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations

scientific article published on 05 June 2017

Quantum chemical benchmark databases of gold-standard dimer interaction energies

scientific article published in 2021

Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization

scientific article published on 16 August 2021

The u-series: A separable decomposition for electrostatics computation with improved accuracy

scientific article published on 01 February 2020

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