Search Results for author: Vincent A. Voelz

Found 3 papers, 1 papers with code

Folding@home: achievements from over twenty years of citizen science herald the exascale era

no code implementations15 Mar 2023 Vincent A. Voelz, Vijay S. Pande, Gregory R. Bowman

Simulations of biomolecules have enormous potential to inform our understanding of biology but require extremely demanding calculations.

Distributed Computing Protein Folding

Structure-Based Experimental Datasets for Benchmarking of Protein Simulation Force Fields

no code implementations2 Mar 2023 Chapin E. Cavender, David A. Case, Julian C. -H. Chen, Lillian T. Chong, Daniel A. Keedy, Kresten Lindorff-Larsen, David L. Mobley, O. H. Samuli Ollila, Chris Oostenbrink, Paul Robustelli, Vincent A. Voelz, Michael E. Wall, David C. Wych, Michael K. Gilson

This review article provides an overview of structurally oriented, experimental datasets that can be used to benchmark protein force fields, focusing on data generated by nuclear magnetic resonance (NMR) spectroscopy and room temperature (RT) protein crystallography.


Assigning Confidence to Molecular Property Prediction

1 code implementation23 Feb 2021 AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley, Riley J. Hickman, Matteo Aldeghi, Naruki Yoshikawa, Seyone Chithrananda, Vincent A. Voelz, Alán Aspuru-Guzik

Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design.

Molecular Docking Molecular Property Prediction

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