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6 results in Keywords: energy landscapes

Materials Chemistry

Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

Shiyue Yang, Graeme Day

Version 1 posted 17 November 2021

469

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Theoretical and Computational Chemistry

The effect of pulling and twisting forces on chameleon sequence peptides

James Meadows, Konstantin Röder

Version 1 posted 05 October 2022

110

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Materials Chemistry

Reducing Overprediction of Molecular Crystal Structures via Threshold Clustering

Patrick W. V. Butler, Graeme M. Day

Version 1 posted 22 December 2022

226

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1

Citations

Theoretical and Computational Chemistry

A Physics-Inspired Approach to the Understanding of Molecular Representations and Models

Luke Dicks, David Graff, Kirk Jordan, Connor Coley, Edward Pyzer-Knapp

Version 1 posted 11 December 2023

762

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Theoretical and Computational Chemistry

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

Yuxin Ma, Antoine Monsavior, Samuela Pasquali, Konstantin Roeder

Version 1 posted 22 November 2021

253

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1

Citations

Theoretical and Computational Chemistry

A Mode Evolution Metric to Extract Converged Reaction Coordinates for Biomolecular Conformational Transitions

Mitradip Das, Ravindra Venkatramani

Version 1 posted 27 February 2024

148

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