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enhanced sampling

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4 results in Keywords: enhanced sampling

Theoretical and Computational Chemistry

Solvation Thermodynamic Costs of forming Cognate Binding Site Formation

Yeonji Ji, Vjay Molino, Steven Ramsey, Tom Kurtzman

Version 1 posted 16 December 2024

54

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Theoretical and Computational Chemistry

Vendi Sampling For Molecular Simulations: Diversity As A Force For Faster Convergence And Better Exploration

Amey Pasarkar, Gianluca Bencomo, Simon Olsson, Adji Bousso Dieng

Version 1 posted 04 July 2023

1,083

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Theoretical and Computational Chemistry

Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach

Sander Vandenhaute, Maarten Cools-Ceuppens, Simon DeKeyser, Toon Verstraelen, Veronique Van Speybroeck

Version 1 posted 04 November 2022

833

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1

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Physical Chemistry

Effect of Cations on Monolayer-protected Nanoclusters Aggregation

Vikas Tiwari, Anushna Bhattacharyya, Tarak Karmakar

Version 1 posted 22 March 2024

206

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