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

HIGHLIGHTED PUBLICATIONS

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

RECENT PUBLICATIONS

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
Michael L. Klein

Dean and Laura H. Carnell Professor of Science

Axel Kohlmeyer
Axel Kohlmeyer

Associate Dean

Vincenzo Carnevale
Vincenzo Carnevale

Associate Professor

Simona Percec
Simona Percec

Research Professor

Edwin Fernando Posada
Edwin Fernando Posada

Researcher: High-performance Computing

Eleonora Gianti
Eleonora Gianti

Associate Professor of Research

Mark DelloStritto
Mark DelloStritto

Research Assistant Professor

Manal A Nael
Manal A Nael

Researcher Assistant Professor

Khaled M. Elokely 2
Khaled M. Elokely

Associate Professor of Research

George Petersson
George Petersson

Distinguished Adjunct Professor of Chemistry

Ahmed Pic
Ahmed M. Abdelwaly

Postdoctoral Research Associate

Steve Plimpton-2
Steve Plimpton

Adjunct Research Professor