Best Practices

All Items

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  Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

  David F. Hahn, Christopher I. Bayly, Melissa L. Boby, Hannah E. Bruce Macdonald, John D. Chodera, Vytautas Gapsys, Antonia S.J.S. Mey, David L. Mobley, Laura Perez Benito, Christina E.M. Schindler, Gary Tresadern, Gregory L. Warren

  1497
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  Best Practices for Alchemical Free Energy Calculations [Article v1.0]

  Antonia S. J. S. Mey, Bryce K. Allen, Hannah E. Bruce McDonald, John D. Chodera, David F. Hahn, Maxmillian Kuhn, Julien Michel, David L. Mobley, Levi N. Naden, Samarjeet Prasad, Andrea Rizzi, Jenke Scheen, Michael R. Shirts, Gary Tresadern, Huafeng Xu

  18378
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  Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]

  Edward J. Maginn, Richard A. Messerly, Daniel J. Carlson, Daniel R. Roe, J. Richard Elliot

  6324
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  Best Practices for Foundations in Molecular Simulations [Article v1.0]

  Efrem Braun, Justin Gilmer, Heather B. Mayes, David L. Mobley, Jacob I. Monroe, Samarjeet Prasad, Daniel M. Zuckerman

  5957
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  Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0]

  Alan Grossfield, Paul N. Patrone, Daniel R. Roe, Andrew J. Schultz, Daniel Siderius, Daniel M. Zuckerman

  5067