A powerful web app to help drug designers accurately predict the pKa value of titratable residues

 December 5, 2023, Baltimore, MD – ComputChem, an Early Charm company that develops computational chemistry software for drug design, has just launched its first product, iTitrate.

iTitrate is a web app that accurately predicts the pKa values of titratable residues by simulating an acid-base titration experiment. It computationally allows a protein to adjust its protonation and conformational states to solution pH. This state-of-the-art approach has been rigorously validated through references available on the ComputChem website.

“We designed iTitrate so that it can be seamlessly integrated in a computer-aided drug design workflow or used as a standalone tool,” said Nathan Nimbargi, ComputChem Sales Manager. “This software has integration with a web GUI, cloud job processing, and high level of data and network security.”

iTitrate is now available for use through the ComputChem website.

“TEDCO’s funding through the Maryland Innovation Initiative really enabled us to launch iTitrate,” said Ken Malone, Managing Director of ComputChem. “We’re especially thankful for the efforts of Dr. Julie Harris and Dr. Quynh Vo for transforming a license from the University of Maryland, Baltimore into a fully commercial product.”

iTitrate represents a significant stride in precision through the implementation of advanced Constant pH Molecular Dynamics (CpHMD) techniques. With a core focus on accurately predicting pKa values, it leverages CpHMD methodologies to model the dynamic adjustments of protonation states within molecular systems.

Positioned at the forefront of computational drug design, iTitrate underscores a commitment to technical excellence, embodying a transformative approach to CpHMD simulations for enhanced scientific insights.

About ComputChem:
Based in Baltimore, MD, ComputChem is building next-generation platform solutions for in-silico covalent drug discovery, design, and lead optimization. ComputChem is an Early Charm portfolio company and was co-founded with Dr. Carlos Simmerling, the Marsha Laufer Endowed Chair in Physical & Quantitative Biology at Stony Brook University.
Learn more: https://www.computchem.com

About Early Charm:
Early Charm, founded in 2012 in Charm City (Baltimore), converts science into products in the areas of advanced materials, computational sciences, and engineered products.
Learn more: www.earlycharm.com

Media Contact:
Nathan Nimbargi
ComputChem Sales Manager