David Mobley

76PUBLICATIONS

167CO-AUTHORS

Biomolecular modelling and designCheminformatics and quantitative structure-activity relationshipsEmpirical software engineeringComputational chemistryBioinformatic methods development

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Publications (76)

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|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

|Feb 25, 2026

A Quadrupolar Fullerene Model System for Benchmarking Enhanced Sampling of Trapped Waters in Free Energy Calculations.

Swapnil Wagle, David L Mobley

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Frequent Collaborators

18 joint publications

John D Chodera

12 joint publications

Michael K Gilson

10 joint publications

Michael R Shirts

Gary Tresadern

David F Hahn

Yunhui Ge

Vytautas Gapsys

Michael E Wall

Andrea Rizzi