Publications
On the origin of hydrophilic interactions at alumina surfaces
Publication date: 2025/11/20
Journal: The Journal of Chemical Physics
Publisher: AIP Publishing
Lipid-mediated hydrophobic gating in the BK potassium channel
Publication date: 2025/8/9
Journal: Nature Communications
Publisher: Nature Publishing Group
Understanding Strain and Failure of a Knot in Polyethylene Using Molecular Dynamics with Machine-Learned Potentials
Publication date: 2024/8/28
Journal: The Journal of Physical Chemistry Letters
Publisher: American Chemical Society
RECENT PUBLICATIONS
Detecting Liquid–Liquid Phase Separations Using Molecular Dynamics Simulations and Spectral Clustering
Publication date: 2023/4/13
Journal: The Journal of Physical Chemistry B
Publisher: American Chemical Society
Molecular Engineering of pH-Responsive Anchoring Systems onto Poly(ethylene glycol) Corona
Publication date: 2023/4/19
Journal: Journal of the American Chemical Society
Publisher: American Chemical Society
Adaptive insertion of a hydrophobic anchor into a poly (ethylene glycol) host for programmable surface functionalization
Publication date: 2023/2
Journal: Nature Chemistry
Volume: 15
Publisher: Nature Publishing Group
Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols
Publication date: 2022/12/15
Journal: Journal of Colloid and Interface Science
Volume: 628
Publisher: Academic Press
Allosteric inhibitors of the main protease of SARS-CoV-2
Publication date: 2022/9/1
Journal: Antiviral research
Volume: 205
Publisher: Elsevier
SPICA Force Field for Proteins and Peptides
Publication date: 2022/12/15
Journal: Journal of Colloid and Interface Science
Volume: 628
Publisher: 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: 2022/9/28
Journal: Journal of Biological Chemistry
Volume: 298
Publisher: Elsevier
Epistasis creates invariant sites and modulates the rate of molecular evolution
Publication date: 2022/5
Journal: Molecular Biology and Evolution
Volume: 39
Publisher: Oxford University Press
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Publication date: 2022/2/1
Journal: Computer Physics Communications
Volume: 271
Publisher: North-Holland
AlphaFold2 Workflow Optimization for High Throughput Predictions in HPC Environment
Publication date: 2022/7/8
Book: Practice and Experience in Advanced Research Computing
Pages: 1-5
Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil
Publication date: 2021/8/4
Journal: The Journal of Physical Chemistry A
Volume: 125
Publisher: American Chemical Society
Probing Heterogeneous Charge Distributions at the α-Al2O3(0001)/H2O Interface
Publication date: 2020/7/6
Journal: Journal of the American Chemical Society
Volume: 142
Publisher: American Chemical Society
PAST PUBLICATIONS
Michael L. Klein
Dean and Laura H. Carnell Professor of Science
Axel Kohlmeyer
Associate Dean
Vincenzo Carnevale
Associate Professor
Ahmed M. Abdelwaly
Postdoctoral Research Associate
Mark DelloStritto
Research Assistant Professor
Ahmed H. Ibrahim
Post Doctoral Fellow
Xifan Wu
Professor of Physics
Subhajit Acharya
Postdoctoral Research Fellow
Min-Sang Lee
Postdoctoral Fellow Research Associate
Venkata Surya Kumar Choutipalli
Postdoctoral Research Fellow
Susmita Sarkar
Post Doctorate
George Petersson
Distinguished Adjunct Professor of Chemistry
