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6 results in Keywords: Mutual Information

Biological and Medicinal Chemistry

NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation

Andrew Stokely, Lane Votapka, Marcus Hock, Abigail Teitgen, J Andrew McCammon, Andrew McCullough, Rommie Amaro

Version 1 posted 28 May 2024

620

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Physical Chemistry

KIF – Key Interactions Finder: A Program to Identify the Key Molecular Interactions that Regulate Protein Conformational Changes

Rory M. Crean, Joanna S. G. Slusky, Peter M. Kasson, Shina Caroline Lynn Kamerlin

Version 1 posted 03 January 2023

646

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Theoretical and Computational Chemistry

Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics

Zhongyue Yang, Natalia Hajlasz, Adam Steeves, Heather Kulik

Version 1 posted 14 December 2020

539

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Theoretical and Computational Chemistry

The Free Energy Density of a Fluid and its Role in Solvation and Binding

Michael K. Gilson, Tom Kurtzman

Version 4 posted 27 February 2024

779

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Materials Science

Mutual Information Informed Novelty Estimation of Materials Along Chemical and Structural Axes

Andrew Falkowski, Taylor Sparks

Version 1 posted 17 December 2024

77

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Theoretical and Computational Chemistry

Correlation in Dipeptide Systems form Quantum Information Theory Perspectives

Mostafa Javaheri Moghadam, Katharina Boguslawski, Rayna Doucet, Örs Legeza, Paweł Tecmer, Stijn De Baerdemacker

Version 1 posted 04 December 2024

395

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