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Optimizing and improving the fidelity of reactive, polarizable molecular dynamics simulations on modern high performance computing architectures

Optimizing and improving the fidelity of reactive, polarizable molecular dynamics simulations on modern high performance computing architectures

O'Hearn, Kurt A.

Text (2022)

Part of Electronic Theses & Dissertations

Application of free energy methods to drug discovery

Application of free energy methods to drug discovery

Song, Lin, 1992-

Text (2020)

Part of Electronic Theses & Dissertations