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Physical Chemistry

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conformer sampling

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4 results in Keywords: conformer sampling

Theoretical and Computational Chemistry

Understanding Ring Puckering in Small Molecules and Cyclic Peptides

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 1 posted 25 September 2020

1,066

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Theoretical and Computational Chemistry

BCL::Conf – Improved Open-Source Knowledge-Based Conformation Sampling using the Crystallographic Open Database

Jeffrey Mendenhall, Benjamin Brown, Sandeepkumar Kothiwale, Jens Meiler

Version 1 posted 09 April 2020

904

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Theoretical and Computational Chemistry

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 1 posted 02 August 2019

619

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Theoretical and Computational Chemistry

Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences

Dakota Folmsbee, David Koes, Geoffrey Hutchison

Version 3 posted 08 November 2023

353

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