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Theoretical and Computational Chemistry

Working Paper

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

Dakota Folmsbee, Geoffrey Hutchison

Version 2 posted 18 May 2020

1,249

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Understanding Conformational Entropy in Small Molecules

Lucian Chan, Garrett Morris, Geoffrey Hutchison

Version 2 posted 01 March 2021

2,961

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Nanoscience

Working Paper

Direct Observation of Three Chiral Conformers of an Atomically Precise Metal Nanoparticle

Anish Kumar Das, Swastik Hegde, Toby J. Woods, Vaibhav S. Wani, Mikael P. Backlund

Version 1 posted 20 December 2024

104

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Theoretical and Computational Chemistry

Working Paper

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent

Radu A. Talmazan, Maren Podewitz

Version 1 posted 23 May 2023

459

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Theoretical and Computational Chemistry

Working Paper

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

Jack Miller, Jorge Galvez Vallejo, Giuseppe Maria Junior Barca

Version 2 posted 17 October 2023

304

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Theoretical and Computational Chemistry

Working Paper

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

André Brasil Vieira Wyzykowski, Fatemeh Fathi Niazi, Alex Dickson

Version 1 posted 08 October 2024

267

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Biological and Medicinal Chemistry

Working Paper

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane

Version 1 posted 26 February 2024

1,069

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1

Citations

Physical Chemistry

Working Paper

DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with A Focus on Bioactive Conformations

Omer Tayfuroglu, İrem Nur Zengin, Mehmet Serdar Koca, Abdulkadir Kocak

Version 1 posted 22 November 2024

122

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8 results in Conformer in Keywords: Conformer

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

Understanding Conformational Entropy in Small Molecules

Direct Observation of Three Chiral Conformers of an Atomically Precise Metal Nanoparticle

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with A Focus on Bioactive Conformations

8 results in Keywords: Conformer