David Mobley

77PUBLICATIONS
167CO-AUTHORS
Biomolecular modelling and designCheminformatics and quantitative structure-activity relationshipsEmpirical software engineeringComputational chemistryBioinformatic methods development
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Publications (77)

|Jul 16, 2026
Benchmarking Docking Protocols on Predicting Alternative Binding Modes.

|Jul 07, 2026
Bridging between Structure-Based and Data-Driven Affinity Prediction.

|May 21, 2026
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

|May 05, 2026
An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular Simulations.

|Mar 13, 2026
Efficient Binding Affinity Estimation for Fragment-Based Compounds Using a Separated Topologies Approach.

Ana-Maria Caldaruse, Hannah M Baumann, David L Mobley

|Mar 10, 2026
The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling.

Karmen Čondić-Jurkić, Irfan Alibay, Woody Sherman

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Frequent Collaborators

18 joint publications

John D Chodera

12 joint publications

Michael K Gilson

10 joint publications

Michael R Shirts

10 joint publications

Gary Tresadern