Calculation of amino acid pKaS in a protein from a continuum electrostatic model: Method and sensitivity analysis. - Paul Beroza; Donald R. Fredkin (J. Comput. Chem., 1996)

A Novel Shape-Feature Based Approach to Virtual Library Screening. - Santosh Putta; Christian Lemmen; Paul Beroza; Jonathan Greene (J. Chem. Inf. Comput. Sci., 2002)

Improved Ligand Binding Energies Derived from Molecular Dynamics: Replicate Sampling Enhances the Search of Conformational Space. - Marc Adler; Paul Beroza (J. Chem. Inf. Model., 2013)

Including Explicit Water Molecules as Part of the Protein Structure in MM/PBSA Calculations. - Yong-Liang Zhu; Paul Beroza; Dean R. Artis (J. Chem. Inf. Model., 2014)

Autoregressive fragment-based diffusion for pocket-aware ligand design. - Mahdi Ghorbani; Leo Gendelev; Paul Beroza; Michael J. Keiser (CoRR, 2024)

Shape-Aware Synthon Search (SASS) for Virtual Screening of Synthon-Based Chemical Spaces. - Chen Cheng; Paul Beroza (J. Chem. Inf. Model., 2024)