Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field.

By Devleena Shivakumar, Joshua Williams, Yujie Wu, Wolfgang Damm, John C. Shelley, Woody Sherman. Journal of Chemical Theory and Computation, 2010

1,772 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/272851a00cfc473682a94195ce872cc821312354

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In Atomic and Molecular Physics, and Optics

1. Junmei Wang
2. Tai-Sung Lee

In Molecular Biology

1. Junmei Wang
2. Xibing He
3. Tai-Sung Lee
4. C. D. Giovanni
5. Antonio Lavecchia
6. Wei Yang
7. V. H. Man
8. Luca Pinzi

In Organic Chemistry

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2. Antonio Lavecchia

Citations in the corpus

• A fast and high-quality charge model for the next generation general AMBER force field. (2020, background): “For instance, an average unsigned error (AVE) of 1.03 kcal/mol to the reference experimental values was obtained for the nitrogen-containing polar functional groups with GAFF/AM1-BCC, 46,52 while the OPLS2005 parameters and charges led to errors greater than 1.3 kcal/mol, as revealed in the studies ”
• Virtual screening strategies in drug discovery: a critical review. (2013, methodology): “The induced fit complexes were used as the starting point for further global structure refinement via MD simulation including explicit lipid membrane and water environment by Desmond software [169].”
• FreeSolv: A database of experimental and calculated hydration free energies, with input files (2014, neutral): “our underlying solvation models and force fields[32, 23, 24, 49, 51, 50, 35, 37, 11, 21].”