California Institute of Technology
Materials and Process Simulation Center
Developing and applying first-principles simulation methods to solve fundamental problems in chemistry, materials science, and biology.
1760
Publications
148.6K
Citations
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Research Areas
1
Members
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Collaborators
Recent Publications
Our researchers have published 1.8K papers with 148.6K total citations.
Cobalt(III)–Schiff Base Coordination to Nsp1, a SARS-CoV-2 Protein
Maryann Morales, Moon Young Yang, William A. Goddard, et al. · 2026 · Inorganic Chemistry
Copper-catalysed carbon monoxide electrolysis under dynamic operation
Wanyu Deng, Ahryeon Lee, Soonho Kwon, et al. · 2026 · Nature Catalysis
Effect of Precompression on Detonation Performance and Products of Energetic Materials: Application to CL-20
Dezhou Guo, Shichao Liu, Peng Geng, et al. · 2026 · J. Phys. Chem. C
Bitter taste TAS2R14 and TAS2R46 receptors bound to G proteins: comparison of cryo-EM, AlphaFold, and molecular dynamics structures
Ruth Pachter, Soo-Kyung Kim, Yixin C. Xu, et al. · 2026 · European Biophysics Journal
Co₂P-Pt Heterostructure Interfaces for Electrocatalytic Hydrogen Evolution
Daniel P. Musikanth, Soonho Kwon, Zhenhua Xie, et al. · 2026 · ACS Catalysis
Our Mission
Advancing Science Through Simulation
The MSC develops quantum mechanics and molecular dynamics methods to predict and explain chemical, biological, and materials phenomena — aiming to reduce the need for costly experiments by providing accurate computational models.
Founded and directed by Prof. William A. Goddard III, the center brings together researchers across disciplines to tackle challenges ranging from catalyst design to drug discovery.
