Omar Demerdash
Oak Ridge National Laboratory(US)
Publications by Year
Research Areas
Protein Structure and Dynamics, Computational Drug Discovery Methods, Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Machine Learning in Materials Science
Most-Cited Works
- → CryptoSite: Expanding the Druggable Proteome by Characterization and Prediction of Cryptic Binding Sites(2016)276 cited
- → Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19(2020)187 cited
- → Expression of Nestin by Neural Cells in the Adult Rat and Human Brain(2011)154 cited
- → Community-Wide Assessment of Protein-Interface Modeling Suggests Improvements to Design Methodology(2011)136 cited
- → From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis(2021)124 cited
- → Community-wide evaluation of methods for predicting the effect of mutations on protein-protein interactions(2013)93 cited
- → Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations(2016)92 cited
- → Advanced Potential Energy Surfaces for Molecular Simulation(2016)89 cited
- → Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network(2023)76 cited
- → Structure-Based Predictive Models for Allosteric Hot Spots(2009)70 cited