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6 results in Keywords: Conformer

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

439

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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

985

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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

2,828

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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

1,232

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Citations

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

216

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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

278

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6 results in Conformer in Keywords: Conformer

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

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

Understanding Conformational Entropy in Small Molecules

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

6 results in Keywords: Conformer