Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane 论文

2018Journal of Chemical Theory and Computation引用 525

Computational Drug Discovery MethodsProtein Structure and DynamicsPhase Equilibria and Thermodynamics

Protein Structure and Dynamics Computational Drug Discovery Methods Phase Equilibria and Thermodynamics

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0.93. A roadmap for further improvement of the ATB parameters is presented together with a discussion of the challenges of validating force fields against the available experimental data.

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Alan E. Mark

Alpeshkumar K. Malde

Daan P. Geerke

Koen M. Visscher

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane 论文

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