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SAMPL9

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5 results in Keywords: SAMPL9

Theoretical and Computational Chemistry

Chemical accuracy for ligand-receptor binding Gibbs energies through multi-level SQM/QM calculations

Froze Jameel, Matthias Stein

Version 2 posted 22 February 2024

262

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Physical Chemistry

The SAMPL9 Host-Guest Blind Challenge: An Overview of Binding Free Energy Predictive Accuracy

Martin Amezcua, Jeffry Setiadi, David L. Mobley

Version 1 posted 02 November 2023

322

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1

Citations

Biological and Medicinal Chemistry

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Zhang, Zhirong Liu, Zhaoxi Sun

Version 1 posted 26 August 2022

208

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Physical Chemistry

Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models

William J. Zamora Ramírez, Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols, F. Javier Luque

Version 1 posted 30 March 2023

314

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Theoretical and Computational Chemistry

Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge

Matthew F. D. Hurley, Robert M. Raddi, Jason G. Pattis, Vincent Voelz

Version 1 posted 15 June 2023

207

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