Publications HIGHLIGHTED PUBLICATIONS Detecting Liquid–Liquid Phase Separations Using Molecular Dynamics Simulations and Spectral Clustering Publication date: 2023/4/13Journal: The Journal of Physical Chemistry BPublisher: American Chemical Society Molecular Engineering of pH-Responsive Anchoring Systems onto Poly(ethylene glycol) Corona Publication date: 2023/4/19Journal: Journal of the American Chemical SocietyPublisher: American Chemical Society Adaptive insertion of a hydrophobic anchor into a poly (ethylene glycol) host for programmable surface functionalization Publication date: 2023/2Journal: Nature ChemistryVolume: 15Publisher: Nature Publishing Group HIGHLIGHTED PUBLICATIONS Adaptive insertion of a hydrophobic anchor into a poly (ethylene glycol) host for programmable surface functionalization Publication date: 2023/2Journal: Nature ChemistryVolume: 15Publisher: Nature Publishing Group RECENT PUBLICATIONS Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols Publication date: 2022/12/15Journal: Journal of Colloid and Interface ScienceVolume: 628Publisher: Academic Press Allosteric inhibitors of the main protease of SARS-CoV-2 Publication date: 2022/9/1Journal: Antiviral researchVolume: 205Publisher: Elsevier SPICA Force Field for Proteins and Peptides Publication date: 2022/12/15Journal: Journal of Colloid and Interface ScienceVolume: 628Publisher: Academic Press Computational and functional studies of the PI (4, 5) P2 binding site of the TRPM3 ion channel reveal interactions with other regulators Publication date: 2022/9/28Journal: Journal of Biological ChemistryVolume: 298Publisher: Elsevier Epistasis creates invariant sites and modulates the rate of molecular evolution Publication date: 2022/5Journal: Molecular Biology and EvolutionVolume: 39Publisher: Oxford University Press LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Publication date: 2022/2/1Journal: Computer Physics CommunicationsVolume: 271Publisher: North-Holland AlphaFold2 Workflow Optimization for High Throughput Predictions in HPC Environment Publication date: 2022/7/8Book: Practice and Experience in Advanced Research ComputingPages: 1-5 Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil Publication date: 2021/8/4Journal: The Journal of Physical Chemistry AVolume: 125Publisher: American Chemical Society Probing Heterogeneous Charge Distributions at the α-Al2O3(0001)/H2O Interface Publication date: 2020/7/6Journal: Journal of the American Chemical SocietyVolume: 142Publisher: American Chemical Society PAST PUBLICATIONS Michael L. KleinDean and Laura H. Carnell Professor of Science Axel KohlmeyerAssociate Dean Vincenzo CarnevaleAssociate Professor Simona PercecResearch Professor Edwin Fernando PosadaResearcher: High-performance Computing Eleonora GiantiAssociate Professor of Research Mark DelloStrittoResearch Assistant Professor Manal A NaelResearcher Assistant Professor Khaled M. ElokelyAssociate Professor of Research George PeterssonDistinguished Adjunct Professor of Chemistry Ahmed M. AbdelwalyPostdoctoral Research Associate Steve PlimptonAdjunct Research Professor