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Sofia Bariami

Sofia studied applied mathematics and physics, before completing her PhD in computational chemistry, at the Michel group, University of Edinburgh. Her doctoral research equipped her with expertise in Free Energy Perturbation (FEP) calculations, a valuable skill that she brought with her when she joined Cresset in 2021. Following her successful completion of the Cresset postdoctoral program, Sofia currently holds the role of Product Manager, with her primary focus being on Flare FEP.

Science Resources

Enhance novel molecule design using real-time Torsion Analysis in Flare™
  One of the many new features in Flare™ V6 is Torsion Analysis, which enables visual identification of problematic torsions on the fly. Torsion...
Free Energy calculations and bioisosteric replacement studies for the identification of potential inhibitors of SARS-Cov-2 Mpro cystein protease
Rapid approaches to new scaffold generation accelerate hit-to-lead
Identifying and addressing variations in prediction precision within FEP using subgraph analysis
Free Energy Perturbation (FEP) calculations enable us to predict the change in the binding free energy of molecules that differ from each other...
Make the molecules that matter with accurate, efficient, and easy-to-run FEP calculations
  Computational chemistry is a dynamic field, characterized by an abundance of tools with new ones being added every year. Free Energy Perturbation...
How FEP can accelerate drug discovery with computational prediction of molecular binding affinities
In this webinar we explore the benefits of FEP methods in computational chemistry and identify the challenges connected with the application...
Calculating binding free energies for G protein-coupled receptors (GPCRs) accurately capturing lipid exposed binding interactions in P2Y1
Flare™ V10 released: Absolute Free Energy Perturbation Calculations, Protein-Protein Docking and more enhanced features
The new Flare release brings new and enhanced scientific features both for computational and medicinal chemists. These include significantly...
Teach me in 10: Harnessing Digital Innovation with Flare™
In this Teach me in 10 video, Product Manager Dr Sofia Bariami talks to Bree Foster at Technology Networks about the latest innovations in drug design...
Flare™ V11 released: Generative AI tools, constrained Protein-Protein Docking, detached calculations and many more enhanced features
We are excited to announce the latest release of Flare V11, which brings a range of new features and significant enhancements designed to make computational...
Flare™ V12 released: Significant improvements to FEP calculations and structure-based methods
We are pleased to announce the release of Flare V12, which introduces a range of new capabilities and enhancements aimed at improving the efficiency,...

News Articles

EPSRC-funded software for research communities project to position OpenMM community at forefront of latest CADD developments
Atomistic simulations constitute one of the primary uses of high-performance computing in research, as they establish the foundation of Research...
使用子图分析识别并解决FEP中预测精度的变化
Read in English 自由能微扰（FEP）计算使我们能够对通过简单结构修饰获得的彼此不同的分子的结合自由能变化进行预...
Flare™ V10 released: Absolute Free Energy Perturbation Calculations, Protein-Protein Docking and more enhanced features
The new Flare release brings new and enhanced scientific features both for computational and medicinal chemists. These include significantly...
Example schema of complex workflow using Cresset KNIME nodes
New Cresset KNIME nodes: Use Spark™ in Flare™ to identify novel, active compounds
We are excited to announce the latest Cresset KNIME nodes release (3.0.0) which introduces the new ‘Spark in Flare’ functionality within Flare...

Blog

EPSRC-funded software for research communities project to position OpenMM community at forefront of latest CADD developments
Atomistic simulations constitute one of the primary uses of high-performance computing in research, as they establish the foundation of Research...
使用子图分析识别并解决FEP中预测精度的变化
Read in English 自由能微扰（FEP）计算使我们能够对通过简单结构修饰获得的彼此不同的分子的结合自由能变化进行预...
Flare™ V10 released: Absolute Free Energy Perturbation Calculations, Protein-Protein Docking and more enhanced features
The new Flare release brings new and enhanced scientific features both for computational and medicinal chemists. These include significantly...
Example schema of complex workflow using Cresset KNIME nodes
New Cresset KNIME nodes: Use Spark™ in Flare™ to identify novel, active compounds
We are excited to announce the latest Cresset KNIME nodes release (3.0.0) which introduces the new ‘Spark in Flare’ functionality within Flare...