computational-chemistry

Computational model lets users tweak parameters to hear effect on the sound in early design process.

Idea While reproducing top solutions of a chemistry data competition , I started building a DuckDB community extension for handling chemistry data directly in SQL. What it can do Parse SMILES, InChI, PDB and other chemistry formats directly — no pandas, no RDKit on the side Plug into DuckDB's native CSV/Parquet/Iceberg/S3/HTTP readers, so ingestion + light preprocessing happens in one query Backg…

BEIT Inc., a quantum computing startup founded by ex-Googlers in Kraków, has launched CovAngelo, a hybrid quantum-classical platform designed to accurately model chemical reactions in complex molecular environments. Its focus is on covalent inhibitors. The firm is backed by Bloomberg Beta and the European Innovation Council and participates in NVIDIA Inception, a startup program that… The post Ex…

Lawrence Livermore National Laboratory (LLNL) has been selected to lead a project that will receive $4.1 million in funding from the U.S. Department of Energy Advanced Research Projects Agency-Energy (ARPA-E) as part of the Quantum Computing for Computational Chemistry (QC3) program.

Scientific Data, Published online: 29 April 2026; doi:10.1038/s41597-026-07325-w A Comprehensive Dataset of Chemical Reactions Covering Second and Third Row Elements with Million-Scale Quantum Chemical Calculations

The DOE Science News Source is a Newswise initiative to promote research news from the Office of Science of the DOE to the public and news media.

Nature Communications, Published online: 28 April 2026; doi:10.1038/s41467-026-72384-x The study introduces FMOPhore, a computational tool that identifies key binding site residues to improve drug design by guiding efficient fragment growth and lead optimization across diverse protein targets.

Fathom Therapeutics, formerly Atommap Corp., a company that uses quantum chemistry and AI to design novel drug molecules by predicting their behavior inside living cells, today announced an oversubscribed $47 million Series A financing.

Researchers have developed a framework that interprets chemical strategy as language, opening a new path for AI-assisted discovery. Designing molecules is one of the most difficult tasks in chemistry. Whether creating new medicines or advanced materials, each compound must be built through a carefully planned sequence of reactions. Mapping out these steps requires both deep [...]

Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity Vennelakanti, Vyshnavi; Jeon, Mugyeom; Kulik, Heather J Mononuclear Fe enzymes such as heme-containing cytochrome P450 enzymes catalyze a variety of C-H activation reactions under ambient conditions, and they represent an attractive platform for engineering reactivity through changes to the…

Data-Driven Discovery of Water-Stable Metal–Organic Frameworks with High Water Uptake Capacity Ball, Akash K; Terrones, Gianmarco G; Yue, Shuwen; Kulik, Heather J Metal-organic frameworks (MOFs) are promising candidate materials for applications that would benefit from precise chemical patterning, such as desalination, but many MOFs suffer from poor stability in water. In addition to water stabil…

Metal–Organic Framework Stability in Water and Harsh Environments from Data-Driven Models Trained on the Diverse WS24 Data Set Terrones, Gianmarco G; Huang, Shih-Peng; Rivera, Matthew P; Yue, Shuwen; Hernandez, Alondra; Kulik, Heather J Metal-organic frameworks (MOFs) are porous materials with applications in gas separations and catalysis, but a lack of water stability often limits their practica…

Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs Cho, Yeongsu; Teetz, Jakob; Kulik, Heather J Metal-organic frameworks (MOFs) are promising materials for gas storage and separation applications due to their high tunability and porosity. The rational design of MOFs relies on accurate computational modeling, with grand canonical Monte Carlo (GCMC) simulations f…

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion Jia, Haojun; Duan, Chenru; Kevlishvili, Ilia; Nandy, Aditya; Liu, Mingjie; Kulik, Heather J The absence of a synthetic catalyst that can selectively oxidize methane to methanol motivates extensive study of single-site catalysts that possess a high degree of tunability in their coordination environments and…

Computational exploration of codoped Fe and Ru single-atom catalysts for the oxygen reduction reaction Jia, Haojun; Duan, Chenru; Terrones, Gianmarco G; Kevlishvili, Ilia; Kulik, Heather J The oxygen reduction reaction (ORR) is essential in a range of energy conversion and storage technologies, including fuel cells and metal–air batteries. Single-atom catalysts (SACs), characterized by isolated m…

Data-Driven Screening and Discovery of Metal–Organic Frameworks as C2 Adsorbents from over 900 Experimental Isotherms Rivera, Matthew P; Terrones, Gianmarco G; Lee, Tae Hoon; Smith, Zachary P; Kulik, Heather J The separation of ethylene from ethane accounts for almost 100 million tons of CO2 emissions annually and 0.3% of global primary energy usage. Replacing current cryogenic distillation units…