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6 results in Keywords: SAMPL

Organic Chemistry

Working Paper

Experimental Characterization of the Association of Nine Novel Cyclodextrin Derivatives with Two Guest Compounds

Kathryn Kellett, David Slochower, Michael Schauperl, Brendan M. Duggan, Michael Gilson

Version 1 posted 17 July 2020

577

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Theoretical and Computational Chemistry

Working Paper

Quality over quantity: Sampling high probability rare events with the Weighted Ensemble algorithm

Nicole Roussey, Alex Dickson

Version 1 posted 08 July 2022

190

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Physical Chemistry

Working Paper

An Overview of the SAMPL8 Host-Guest Binding Challenge

Martin Amezcua, Jeffry Setiadi, Yunhui Ge, David Mobley

Version 1 posted 11 April 2022

356

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Citations

Theoretical and Computational Chemistry

Working Paper

SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Martin Amezcua, Léa El Khoury, David Mobley

Version 2 posted 17 November 2020

965

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Citations

Theoretical and Computational Chemistry

Working Paper

Integrating Multiscale and Machine Learning Approaches towards the SAMPL9 LogP Challenge

Michael Draper, Asa Waterman, Jonathan Dannatt, Prajay Patel

Version 1 posted 29 August 2023

159

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Citations

Physical Chemistry

Working Paper

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

325

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6 results in SAMPL in Keywords: SAMPL

Experimental Characterization of the Association of Nine Novel Cyclodextrin Derivatives with Two Guest Compounds

Quality over quantity: Sampling high probability rare events with the Weighted Ensemble algorithm

An Overview of the SAMPL8 Host-Guest Binding Challenge

SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Integrating Multiscale and Machine Learning Approaches towards the SAMPL9 LogP Challenge

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

6 results in Keywords: SAMPL