Our Team
Describe your team here.
Educational background:
Jilin University, 2015 - 2019, B.S. in Chemistry (Prof. Xinhua Guo)
University of California Los Angeles, 2018, Visiting Student (Prof. Joseph Loo)
Research interests:- Computational Biological Chemistry
- Free Energy Perturbation Application
- Antibody Binding
- Protein-ligand Interaction
Educational background:
B.S. University of Chicago (George Holtzwarth) 1973, Ph.D. University of California, Berkeley (Ken Sauer) 1979Postdoc: Massachusetts Institute of Technology (Bob Silbey) 1979-1982
Research Interests:
- Development and application of novel methods for ab initio electronic structure calculations, including mixed quantum mechanics/molecular mechanics (QM/MM) methods
- Development of a new generation of molecular mechanics force fields, including explicit incorporation of polarizability
- Investigation and improvement of continuum treatments of aqueous solvation
- Computational models and algorithms for protein structure prediction
- Modeling of protein-active site chemistry using quantum chemical and QM/MM methods
- Electron transfer theory
- Quantum chemical modeling of the interactions of small molecules with surfaces and nanostructures.
BA Mathematics & Chemistry, Grinnell College 2015 - 2019
Research interests: Electronic structure methods in strongly correlated materials
Bs Degree in Chemical Engineering (University of Coimbra, Portugal)
Ms Degree in Chemical Engineering (University of Coimbra, Portugal) - worked with Pedro Simões (University of Coimbra) and Mohtadin Hashemi (Auburn University)
Ms Degree in Informatics Engineering (University of Coimbra, Portugal) - worked with Luis Macedo (University of Coimbra) and Kjell Jorner (ETH Zurich)
Research interests:- Computational Chemistry
- Machine Learning Force Fields
- Interatomic Potentials
Education
Thomas Edison State University, Bachelor’s Degree, Social Science / Business 2008 – 2010
Bergen Community College, Associate’s Degree, BusinessB.A., Chemistry and Mathematics, University of Pennsylvania, Philadelphia, PA
Ph.D., Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL (Sharon Hammes-Schiffer)
Postdoctoral Research Associate, Department of Chemistry, Princeton University, Princeton, NJ (CCSC CSI)
Associate Research Scientist, Department of Chemistry, Columbia University, New York, NY (CCCE)
Research interests:
- Electrochemical interfaces
- Charge transfer
- Electronic structure
- Machine learning for molecular simulation
Education:
Ph.D. Chemistry, Boston College (Udayan Mohanty and Lucas Bao)
B.S. Chemistry, UC Berkeley
Research Interests:1. Protein-ligand binding
2. Free energy perturbation
3. Machine learningM.S. Chemistry, Indian Institute of Technology, Madras
Ph.D. Physical Chemistry, Indiana University (Krishnan Raghavachari)
Research Interest
Force Field Development
Supramolecular Systems
Fragment-Based Methods
Battery Simulation
Ph.D., Theoretical Chemistry, University of Pennsylvania (Nitzan Group)
Research Interests:
- Electronic structure methods
- Battery simulation
B.S., Pharmaceutical Sciences, Peking University, China
Ph.D., Chemistry, Stony Brook University (Dale G. Drueckhammer)
Postdoc, Medicinal Chemistry, University of Wisconsin-Madison (Weiping Tang)
Research Interests:
- Free Energy Perturbation
- Simulation Methods
- Computational Medicinal Chemistry and CADD
- Protein-Protein and Protein-Small Molecule Binding Studies
Background:
- Postdoctoral fellow, Oden Institute, University of Texas at Austin
- PhD Computational Physics, School of Physics, University College Dublin
Interests:
- Free Energy Perturbation
- Enhanced Sampling Methods
- Machine Learning
Background:
- B.A. Physics, The University of Chicago
- Ph.D. Physics, University of California, Berkeley
Research interests:
- Electronic structure theory
- Many-body perturbation theory
- Complex materials
Minor Degree in Mathemathics (University of Puerto Rico at Cayey)
B.Sc. Degree in Chemistry (University of Puerto Rico at Cayey) worked with Juan A. Santana (University of Puerto Rico at Río Piedras)
Research interests:
• Computational Chemistry
• Machine Learning Force Fields
• Interatomic PotentialsEducation
New York University, Master of Science (MS), Computer Engineering
PES Institute of Technology Bangalore, Bachelor of Engineering (B.E.), Electronics and Communications Engineering