Overview
Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical
reactions in enzymes.
Current Appointments & Affiliations
Philip Handler Distinguished Professor of Chemistry
·
2003 - Present
Chemistry,
Trinity College of Arts & Sciences
Professor of Chemistry
·
1999 - Present
Chemistry,
Trinity College of Arts & Sciences
Professor of Physics
·
2024 - Present
Physics,
Trinity College of Arts & Sciences
Recent Publications
Mechanism of controlled radical initiation in radical SAM GTP 3',8-cyclase.
Journal Article Proc Natl Acad Sci U S A · November 11, 2025 Metalloenzymes couple substrate binding and formation of oxidative intermediates to minimize unwanted side reactions. However, the molecular details of such coupling frequently remain ambiguous. Radical S-adenosyl-L-methionine (SAM) enzymes constitute one ... Full text Link to item CiteWannier functions dually localized in space and energy
Journal Article Physical Review B · August 18, 2025 The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously proposed for Wanni ... Full text CiteNepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects.
Journal Article Journal of chemical theory and computation · June 2025 Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting a growing amount of attention in biophysics. Meanwhile, by leveraging the efficiency of m ... Full text CiteRecent Grants
Computer Simulations of Enzymes
ResearchPrincipal Investigator · Awarded by National Institutes of Health · 2025 - 2030Simulating Chemical Reactions in Etching Process
ResearchPrincipal Investigator · Awarded by Lam Research Corporation · 2023 - 2026Computer Simulations of Enzymes
ResearchPrincipal Investigator · Awarded by National Institutes of Health · 2000 - 2025View All Grants
Education, Training & Certifications
University of North Carolina, Chapel Hill ·
1986
Ph.D.
Peking University (China) ·
1982
B.S.