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6 results in Keywords: qm

Theoretical and Computational Chemistry

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

230

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Theoretical and Computational Chemistry

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Xiao Liu, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang, Zhaoxi Sun

Version 1 posted 27 February 2023

165

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2

Citations

Theoretical and Computational Chemistry

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,641

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Biological and Medicinal Chemistry

Computational Modeling of Conformer Stability in Benenodin-1, A Thermally-Actuated Lasso Peptide Switch

Zhongyue Yang, Natalia Hajlasz, Heather Kulik

Version 1 posted 01 February 2022

223

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Theoretical and Computational Chemistry

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

Version 1 posted 24 December 2020

1,196

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Biological and Medicinal Chemistry

Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/alpha-ketoglutarate-dependent Halogenases and Hydroxylases

David Kastner, Aditya Nandy, Rimsha Mehmood, Heather Kulik

Version 1 posted 01 September 2022

463

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