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6 results in Keywords: SAMPL

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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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

943

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Citations

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

563

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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

146

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Citations

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

353

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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

322

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6 results in SAMPL in Keywords: SAMPL

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

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

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

Integrating Multiscale and Machine Learning Approaches towards the SAMPL9 LogP Challenge

An Overview of the SAMPL8 Host-Guest Binding Challenge

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

6 results in Keywords: SAMPL