<?xml version="1.0" encoding="UTF-8"?><rss version="2.0"><channel><title>Miquel Estévez-Gay · Blog</title><description>Computational enzymologist in the Buller Lab, University of Bern. Multiscale enzyme design, from mechanistic to conformational, and the methods to simulate both.</description><link>https://miqueleg.github.io/</link><item><title>AIQM2 Geometry Optimization with ORCA Opt, SCAN, and Sella TS search</title><link>https://miqueleg.github.io/blog/2025/AIQM2-ORCA-Sella/</link><guid isPermaLink="true">https://miqueleg.github.io/blog/2025/AIQM2-ORCA-Sella/</guid><description>Overview of new AIQM2-based projects for structure minimization and transition-state searches</description><pubDate>Tue, 26 Aug 2025 12:00:00 GMT</pubDate></item><item><title>QMMESP. Environment-aware RESP charges of ligands</title><link>https://miqueleg.github.io/blog/2025/QMMESP/</link><guid isPermaLink="true">https://miqueleg.github.io/blog/2025/QMMESP/</guid><description>Announcement of QMMESP.py</description><pubDate>Fri, 23 May 2025 18:15:00 GMT</pubDate></item><item><title>Protonation Optimizer</title><link>https://miqueleg.github.io/blog/2025/Protonation-Optimizer/</link><guid isPermaLink="true">https://miqueleg.github.io/blog/2025/Protonation-Optimizer/</guid><description>Announcement of Protonation Optimizer</description><pubDate>Thu, 22 May 2025 18:00:00 GMT</pubDate></item></channel></rss>