Living journal of computational molecular science

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Living journal of computational molecular science - 最新文献

Quantifying Spatially Resolved Hydration Thermodynamics Using Grid Inhomogeneous Solvation Theory [Article v1.0].

Pub Date : 2025-07-12 DOI: 10.33011/livecoms.6.1.3059 Valentin J Egger-Hoerschinger, Franz Waibl, Vjay Molino, Helmut Carter, Monica L Fernández-Quintero, Steven Ramsey, Daniel R Roe, Klaus R Liedl, Michael K Gilson, Tom Kurtzman

Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0].

Pub Date : 2025-07-12 DOI: 10.33011/livecoms.6.1.3871 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

Running Gaussian-accelerated Molecular Dynamics Simulations in NAMD [Article v1.0].

Pub Date : 2025-01-01 DOI: 10.33011/livecoms.6.1.3815 Haley M Michel, Marcelo D Polêto, Justin A Lemkul

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