Toggle Main Menu Toggle Search

Open Access padlockePrints

Browsing publications by Dr Daniel Cole

Newcastle AuthorsTitleYearFull text
Dr Charlie Adams
Josh Horton
Dr Daniel Cole
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules2025
Ben Cree
Dr Mat Bieniek
Dr Siddique Amin
Professor Akane Kawamura
Dr Daniel Cole
Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease2025
Ayaz Ahmad
Dr Roly Armstrong
Dr Mat Bieniek
Aaron Campbell
Dr Daniel Cole
et al.		CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp132025
Dr Daniel Cole
Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations2025
Dr Ioan-Bogdan Magdău
Dr Daniel Cole
MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules2025
Dr Daniel Cole
On the design space between molecular mechanics and machine learning force fields2025
Dr Rachael Pirie
Dr Stuart Hall
Dr Daniel Cole
Riemannian geometry and molecular similarity II: Kähler quantization2025
Dr Rachael Pirie
Dr Harriet Annabella Stanway-Gordon
Dr Hannah Stewart
Dr Kirsty Wilson
Dr Daniel Cole
et al.		An analysis of the physicochemical properties of oral drugs from 2000 to 20222024
Dr Daniel Cole
Automated Adaptive Absolute Binding Free Energy Calculations2024
Josh Horton
Dr Daniel Cole
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields2024
Dr Stuart Hall
Dr Rachael Pirie
Dr Daniel Cole
Riemannian geometry and molecular similarity I: spectrum of the Laplacian2024
Dr Daniel Cole
Robust Automated Truncation Point Selection for Molecular Simulations2024
Dr Daniel Cole
The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling2024
Josh Horton
Dr Daniel Cole
A transferable double exponential potential for condensed phase simulations of small molecules2023
Dr Daniel Cole
Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations2023
1234