News

We are organizing biweekly series of Virtual International Seminar on Theoretical Advancements (VISTA). Faculty and students are welcome to propose to give a 40 min or 20 min Zoom talk. For more details on schedule, please see

https://quantum-dynamics-hub.github.io/VISTA/

About VISTA

The bi-weekly seminar series “Virtual International Seminar on Theory Advancement” (VISTA) is a “presentation journal”, a platform to facilitate interactions and scientific discussions of the International community at covid time and beyond. The seminar features presentations by researchers at various levels (from undergraduate students to faculty and scientists) on theory and computations for nonequilibrium dynamics of excited states and quantum dynamics, broadly defined. Of special interest to this seminar are new developments in quantum and nonadiabatic dynamics, trajectory-based and surface hopping approaches, semiclassical and quantum-classical methodologies, new software and tools for nonadiabatic and quantum dynamics, as well as the applications of these cutting-edge techniques to a variety of complex systems and materials, such as solar energy harvesting and photoresponsive materials. The experimental works that require attention of and can benefit from theoretical investigations are also of interest.

Keywords and topics:

• nonadiabatic dynamics

• excited states

• quantum dynamics

• quantum-classical methods

• charge transfer

• excitation energy transfer

• trajectory surface hopping

• TD-DFT

• algorithms, methods, and software for excited state, nonadiabatic, and quantum dynamics

After the most difficult time of COVID-19 pandemic, our people are coming back to campus finally. Welcome to group postdoc Zhubin Hu, and visiting graduate student Ningyi Lyu from Yale University!

Our paper on mapping spin-boson Hamiltonians for charge transfer in the molecular triad was accepted by J. Chem. Phys.! Congrats, Zhengqing!

Zhengqing Tong, Xing Gao, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun, Charge Transfer Rate Constants for the Carotenoid-Porphyrin-C60 Molecular Triad Dissolved in Tetrahydrofuran: The Spin-Boson Model vs. The Linearized Semiclassical Approximation, J. Chem. Phys. 153, 044105 (2020).

Our paper entitled “Two-dimensional Raman Spectroscopy of Lennard-Jones Liquids via Ring-Polymer Molecular Dynamics” has been accepted by J. Chem. Phys., congrats, Zhengqing!

• Zhengqing Tong, Pablo E. Videla, Kenneth A. Jung, Victor S. Batista, Xiang Sun, Two-dimensional Raman Spectroscopy of Lennard-Jones Liquids via Ring-Polymer Molecular Dynamics, J. Chem. Phys. 153, 034117 (2020).

Xiaofang Zhang joins our group as a Master’s student research assistant, welcome!

She will participate in the ECNU-NYU joint Master’s program with the State-Key Lab of Precision Spectroscopy, ECNU.

Domi Brian and Zengkui Liu will be joining us this summer to embark their graduate study at NYU Shanghai, welcome!

Our paper entitled “Molecular-level exploration of the structure-function relation underlying interfacial charge transfer in the subphthalocyanine/C60 organic photovoltaic system” was accepted by Physical Review Applied!

Jacob Tinnin, Srijana Bhandari, Pengzhi Zhang, Huseyin Aksu, Buddhadev Maiti, Eitan Geva, Barry D. Dunietz, Xiang Sun, Margaret S. Cheung, Molecular-Level Exploration of The Structure-Function Relations Underlying Interfacial Charge Transfer in The Subphthalocyanine:C60 Organic Photovoltaic System, Phys. Rev. Applied 13, 054075 (2020).

We have added two more argon nodes (each equipped with 2X Intel Platinum 9242 CPU, 96-core, 386GB RAM, 2TB local SSD). Besides, we will have our argon login node.

Arif Ullah joins our group as a postdoctoral fellow, welcome!

We are making efforts towards vaccine design for COVID-19 coronavirus, targeting for which part of S-protein interacts mostly with human ACE2 enzyme. Molecular simulations are utilized to explore the stability and the binding between the proteins. Durg/vaccine molecules will be screened to find the hit that binds to S-protein stronger than human ACE2 receptor in order to prevent spread.

Update on Apr 27: Our story is shown on NYU Shanghai Gazatte: https://shanghai.nyu.edu/news/nyu-shanghai-faculty-research-seeks-solutions-post-covid-19-world

One in a Million: First Steps Toward a Vaccine

Assistant Professor of Chemistry Sun Xiang is taking the most direct approach to ending the coronavirus pandemic: finding a potential source of a vaccine for SARS-COV-2, the virus which causes deadly COVID-19 infections. Using computerized molecular dynamics simulations based on the latest developments in reaction rate theory, Sun and Postdoctoral Fellow Tong Zhengqing are trying to identify a molecule that will bind quickly and tightly with the novel coronavirus’s spike protein. Since a COVID-19 infection begins when the virus’s spike protein binds to a human cell’s Angiotensin-Converting Enzyme 2 (ACE2) receptor, a molecule that binds to the spike protein will block the virus from attacking human cells.

The initial identification of such a particle is the most difficult stage of vaccine development, Sun says, since there are thousands upon thousands of candidate molecules. Potential vaccine particles range from small inorganic chemical molecules to small peptides, or short strings of amino acids which form the building blocks of proteins.

“The biggest challenge for finding a drug for COVID-19 is to screen candidate drug molecules systematically and efficiently, which can really only be done using computational simulations,” says Sun. “Even with our advanced technology, in principle, we could go on running simulations with new candidates forever since there is a huge database of small candidate molecules, including new molecules that could be synthesized.”

But Sun is confident that an answer is out there, and that his team could provide vaccine developers with the key building block of an effective inoculation.

“We cannot promise any timeframe of finding the vaccine for COVID-19, but our research will be able to provide some guidance for COVID-19 vaccine discovery and answer the questions of if, and especially how fast, a drug molecule could bind to the virus,” he says.

Sun and Tong’s simulation of the interaction of SARS-COV-2’s spike protein (left, in purple) and a human ACE2 receptor (right, in green) with molecules in an aqueous solution. Image by Tong Zhengqing.