Leadership
Zlatko Bačić, Director
zb2@nyu.edu
Tamar Schlick, Associate Director
schlick@nyu.edu
Faculty Members
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Zlatko, Director of the Simons Center at NYU, is a Full Professor in the Department of Chemistry. He is affiliated with the NYU-ECNU Center for Computational Chemistry at NYU Shanghai. The focus of his current research is on the development and implementation of novel computational methods for efficient high-dimensional and fully coupled quantum calculations of the inter- and intramolecular rovibrational states of noncovalently bound molecular complexes beyond diatom-diatom, and light molecules inside nanocavities.
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Glen is an Associate Professor in the Department of Chemistry. He is affiliated with the Courant Institute of Mathematical Sciences, the Graduate Program in Molecular Biophysics and Biochemistry at the NYU Medical School, and the NYU Shanghai Center for Computational Chemistry. His research areas are simulation methods development, protein biophysics, and soft matter physics. |
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Norah is an Assistant Professor in the Department of Chemistry. Her research is concerned with all things light-matter interaction, from classical to quantum. By linking material science and quantum optics it aims to unlock the potential of controlled light-matter interaction to pave ways for simulations of new modes of catalysis, quantum materials, and quantum information devices. |
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Stefano is an Assistant Professor of Physics, Chemistry, and Mathematics. His research program revolves around the statistical physics of disordered and complex systems, focusing on the development of novel theoretical and computational frameworks to address problems spanning (i) the fundamental physics of nonequilibrium systems, such as amorphous and active matter systems; (ii) the development and mathematical analysis of cortical circuit models, exploring cognitive/perceptual phenomena such as sensory processing, attention, and working memory; (iii) the integration of machine learning and sampling methodologies for molecular design and discovery, e.g., for the prediction and exploration of protein fitness landscapes, or for the design of exotic material structures. |
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Tamar, Associate Director of the Simons Center at NYU, is a Full Professor in Professor of Chemistry, Mathematics, and Computer Science.
Her current research topics include DNA repair and fidelity mechanisms, chromatin folding, and RNA structure and function. To tackle these challenging problems, her group is develops innovative molecular modeling, bioinformatics, and mathematical methods and collaborating on the applications with experimental groups. |
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Mark is a Full Professor in the Department of Chemistry, and currently Department Chair.
His research focuses on the development and application of path integral molecular dynamics to study nuclear quantum effects in liquids and of small nanoconfined molecules; the discovery of design principles for polymeric materials exhibiting high hydroxide conductivity; new resonance-free multiple time-step algorithms; new methods for exploring and generating multidimensional free energy surfaces; and development of algorithms and software tools for finding and ranking polymorphs of molecular crystals. |
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Yingkai is a Full Professor in the Department of Chemistry. He is affiliated with the Graduate Program in Molecular Biophysics and Biochemistry at the NYU Medical School, and the NYU-ECNU Center for Computational Chemistry at NYU Shanghai. His current research interests are: integrated molecular modeling and machine learning, computer-aided drug design, and biomolecular simulations. |
Simons Center Postdoctoral Fellows
Simons Center Postdoctoral Fellows enjoy complete independence in their research and, through the activities of the SCCPC, Fellows network extensively with the leaders in the field. Our newest Fellows will join us starting in spring, 2023: Michael Chen (Stanford), Muhammad Hasyim (University of California – Berkeley), Jinggang Lan (EPFL Lausanne, Switzerland), Irén Simkó (ELTE Budapest, Hungary), and Yuanqing Wang (MSKCC and Weill Cornell Medical College).
We welcome applications for this year’s Fellowship awards. Application details may be found here.
Xin Cao |
Xin’s research focuses on utilizing geometric methods to study the structure-function relationship of biomolecules. He earned his Master’s degree from Tongji University, Shanghai, before pursuing a Ph.D. in Applied Mathematics at Stony Brook University where he developed robust and accurate algorithms for the study of constrained structures, such as protein loop regions and macrocycles. Following his doctoral research, he did a postdoc at the Laufer Center for Physical and Quantitative Biology where he developed a machine learning model to explore molecular shape spaces more efficiently. |
Michael Chen |
Michael’s research centers on the development and application of theory, molecular simulation, and machine learning methods for modeling condensed phase systems with a focus on predicting and analyzing different spectroscopies. He is from the San Francisco Bay Area and received his Bachelor’s degree from UC Berkeley before going on to conduct his PhD at Stanford University. mc10050@nyu.edu |
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Muhammad’s research focuses on leveraging computer simulations to understand emergent mesoscale phenomena in glassy systems. Originally from Indonesia, Muhammad received his B.Sc in Chemical Engineering and Engineering Science from Penn State before continuing for his Ph.D. at UC Berkeley in Chemical Engineering. His past research experiences encompass theoretical studies of supercooled liquid dynamics and machine learning for the study of rare events. mh7373@nyu.edu |
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Philipp’s research focuses on the development and application of novel sampling techniques in the context of computational physical chemistry. For this, he particularly builds upon his experience in the field of non-reversible and rejection-free Markov-chain Monte Carlo methods. He obtained his PhD in physics at the University of Bonn, Germany. ph2484@nyu.edu |
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Tianhao’s research is driven by a passion for uncovering physical principles of self-organization in living systems. He received his B.Sc. in Physics from Tsinghua University and went on to complete his Ph.D. in Chemistry at Princeton University. His previous work focuses on predicting phase behavior in multicomponent systems using minimal models. tl4794@nyu.edu |
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Joe’s research centers on the border between the classical and quantum realms. Focusing on the development of classically scaling methods for the simulation of quantum molecular dynamics, Joe is excited by explaining quantum phenomena, such as nuclear tunnelling and non-Born-Oppenheimer dynamics, within a classical framework. These methods not only provide an intuitive picture of quantum processes, but also practical methods capable of treating large complex systems, with applications ranging from gas phase spectroscopy, to electron transfer in solution. Prior to joining the Simons Center, Joe was an ETH Postdoctoral Fellow in the group of Prof. Jeremy Richardson, before which he studied Chemistry at the University of Oxford, carrying out his doctoral dissertation under the supervision of Prof. David Manolopoulos. jl15862@nyu.edu
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Computational chemist by training, passionate about biology, Federica explores protein dynamics and its implications to function using a combination of physics-driven simulations, quantitative analyses and biophysical assays. She employs computational models to map the conformational ensemble of proteins, beyond static representations, to elucidate the mechanistic underpinnings of protein functionality and malfunction, especially in the the context of health issues and development of new therapeutics to challenge them. By integrating new computational methods with experimental ones, Federica contributes to the construction of a general framework for a comprehensive understanding of protein function and gain a better knowledge of important biological systems, from regulatory enzymes such as Kinases and Phosphatases, to CRISPR-Cas9. fm2648@nyu.edu
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Kritanjan’s research primarily focuses on dynamics in condensed phase systems using semiclassical and statistical mechanical tools. He received his Master’s degree in Chemistry from the Indian Institute of Technology, Kanpur, before pursuing his PhD at Cornell University where he developed quasi-classical methods to compute nonlinear spectra in condensed phase systems. Following his doctoral studies, he did a postdoc at Lawrence Berkeley National Laboratory and the University of California, Berkeley, investigating interfacial transport properties. kp3994@nyu.edu |
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Rishabh’s research focuses on utilizing computer simulations to understand aging, memory formation, and yielding in active and passive glassy systems. He is broadly interested in trainability and learning-like behavior in soft matter. Originally from Chandigarh, India, he earned his Bachelor’s degree in Mechanical Engineering from Panjab University before pursuing a Ph.D. in Physics at TIFR Hyderabad. rs10125@nyu.edu |
Irén Simkó |
Irén investigates the structure and rotational-vibrational dynamics of small exotic molecules and molecular complexes. She is from Hungary and obtained her PhD in Chemistry at the Eotvos Lorand University in Budapest. is2873@nyu.edu |
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Rui Wang |
Rui’s research applies mathematical methods and AI to address biological, biophysical, and medical problems. She introduced persistent Laplacians, persistent path Laplacians, and co-developed HERMES, for analyzing multi-dimensional bio-molecular data. Her expertise also extends to virus research, evaluating the impacts of genomic and protein-level mutations on COVID-19 vaccines, antibody drugs, and diagnostics. Rui’s skills encompass computational topology, genomics analysis, drug discovery, and mathematical modeling of infectious diseases. Rui earned her Ph.D. in Applied Mathematics from Michigan State University, followed by a one-year postdoc at the same institution. rw3594@nyu.edu
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Yuanqing Wang |
Yuanqing designs graph-based methods to make drug discovery more rational. His work straddles the statistical and physical sides of computational chemistry—from machine learning potential energy models to physically inspired equivariant graph neural networks. Originally from Nanjing, P.R. China, Yuanqing holds a Bachelor’s degree from the University of Michigan, a Master of Fine Arts from the City College of New York, and a Ph.D. from Weill Cornell Medical College and Memorial Sloan Kettering Cancer Center. yw8052@nyu.edu |
Rhiannon Zarotiadis |
Rhiannon’s research focuses on nonadiabatic quantum dynamics, which generally does not fit into the known limits of the Born-Oppenheimer approximation and Fermi’s Golden Rule. She treats statistical and dynamical properties of nonadiabatic chemical reactions in a semiclassical fashion using the rigorous path-integral formalism via instanton theory and path integral molecular dynamics. Her methods address a diverse range of chemical processes, from proton-coupled electron transfer in biological processes or chemical catalysis and energy storage in batteries to polaritonic chemistry, and her published research is in the fields of enhanced sampling, path integral molecular dynamics and electronic structure theory. Rhiannon obtained her undergraduate degree in Interdisciplinary Natural Sciences from ETH Zurich, Switzerland, wrote her Master’s thesis with Alex Thom at the University of Cambridge, UK, and returned to ETH Zurich for her doctoral degree in the group of Jeremy Richardson. raz6681@nyu.edu |
Graduate Student Fellows
Simons Center Graduate Fellowships are awarded on a competitive basis to top performing Ph.D. students. Congratulations to our current recipients:
Nicodemo Mazzaferro and Nicole Smina (Hocky group); Charlotte Infante and Yaowen Gu (Zhang group); Hyukjoon Kwon (Tuckermsn group); and Jillian Hoffstadt (Hoffmann group).
