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Institute of Molecular Physical Science (IMPS), ETH Zurich

@imps-ethzurich.bsky.social

The Institute of Molecular Physical Science (IMPS) @ETH Zurich combines theory and experiment in fundamental investigations of matter in the gas, liquid and solid phases. www.imps.ethz.ch

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Institute of Molecular Physical Science (IMPS), ETH Zurich@imps-ethzurich.bsky.social · 9mo ago

🎉 Congratulations to Prof. Dr. Markus Reiher @imps-ethzurich.bsky.social on being awarded a prestigious ERC Synergy Grant! Read about the funded project that aims to accelerate the development of chemical catalyst: ethz.ch/en/news-and-...

Two ERC Synergy Grants for ETH Zurich researchers

The European Research Council (ERC) has agreed to fund two high-profile international projects with ETH’s backing. Markus Reiher is helping to accelerate the development of chemical catalysts, while C...

ethz.ch

ETH Zurich@ethz.ch · 9mo ago

@ethzurich.bsky.social The European Research Council (ERC) has funded two high-profile international projects with ETH’s support. Markus Reiher is accelerating chemical catalyst development, while Christoph Studer works on a new wireless communication solution. Article: ethz.ch/en/news-and-...

Centre for Origin and Prevalence of Life (COPL) at ETH Zurich@copl-eth.bsky.social · 11mo ago

📣 Open Call – Applications are now open for the 2025 NOMIS–ETH Postdoctoral Fellowships at the @copl-eth.bsky.social. @ethz.ch A great opportunity for early-career researchers to lead interdisciplinary projects on the origin & prevalence of life. Learn more and apply: shorturl.at/RfjJJ

Open Call for NOMIS–ETH Postdoctoral Fellowships

The 2025 call for applications for the NOMIS–ETH Fellowship Programme within the Centre for Origin and Prevalence of Life is open. Researchers are invited to apply until 7 November 2025, at 17:00 Zuri...

copl.ethz.ch

Institute of Molecular Physical Science (IMPS), ETH Zurich@imps-ethzurich.bsky.social · 12mo ago

(1/2) Read the latest, collaborative article about "Cooperative Free Energy" by Shu-Yu Chen, Sereina Riniker, Riccardo Solazzo at @ethz.ch, and Marianne Fouché, Hans-Joerg Roth, and Birger Dittrich from Novartis in the Journal of Chemical Theory and Computation: pubs.acs.org/doi/10.1021/...

Cooperative Free Energy: Induced Protein–Protein Interactions and Cooperative Solvation in Ternary Complexes

Protein–protein interactions (PPIs) play an essential role in biological processes. Molecules that stabilize or induce PPIs in ternary complexes have received growing attention for their therapeutic potential in engaging “undruggable” targets and their high selectivity. Here, we investigate the thermodynamics of the cooperative phenomenon in ternary complexes. The thermodynamics of cooperativity are characterized by the cooperative free energy, which comprises induced PPIs, cooperative solvation free energy, ligand-associated geometric free-energy costs, and gas-phase correlation. Importantly, the induced PPIs only account for the binding affinity between stabilized conformations of the protein partners, i.e., the free-energy change associated with the conformational transition during protein–ligand binding is not accounted for. By introducing an approximated expression for the cooperative free energy, we developed a rapid computational method, which allowed us to crudely predict cooperativity in eight ternary complexes (Kendall τ = 0.79). We highlight that the term cooperativity used in protein–protein stabilization does not represent the cooperativity phenomenon in three-body systems. We also critically discuss the counterintuitive interpretation of cooperative free energy due to its asymmetric nature. Our study shows how cooperativity stabilizes ternary complexes and provides a thermodynamic basis of cooperativity in protein–ligand–protein complexes.

pubs.acs.org

Institute of Molecular Physical Science (IMPS), ETH Zurich@imps-ethzurich.bsky.social · last yr.

Read the innovative article "Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules" by Paul Katzberger, Felix Pultar, and Professor Sereina Riniker in the Journal of Chemical Theory and Computation: pubs.acs.org/doi/10.1021/...

Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules

The conformational ensemble of a molecule is strongly influenced by the surrounding environment. Correctly modeling the effect of any given environment is, hence, of pivotal importance in computationa...

pubs.acs.org

Institute of Molecular Physical Science (IMPS), ETH Zurich@imps-ethzurich.bsky.social · last yr.

(1/2) "How to use quantum computers for biomolecular free energies" - Read the latest publication by a team of quantum researchers from @ucph.bsky.social, @mit.edu and @novonordisk.bsky.social and @ethz.ch - including these members of the Institute of Molecular Physical Science (IMPS) @ethz.ch :

Matthias Christandl@christandl.bsky.social · last yr.

If quantum computers are to deliver benefit to biochemistry, they are not going to work in isolation. With FreeQuantum we provide, implement and demonstrate a computational pipeline for computing free energies of biomolecular systems. It is quantum-ready! arxiv.org/abs/2506.20587

Institute of Molecular Physical Science (IMPS), ETH Zurich@imps-ethzurich.bsky.social · last yr.

Read the latest article by DomenPregeljc, Ramon Hügli, and Professor Sereina Riniker about "Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling": pubs.acs.org/doi/10.1021/...

Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling

Calculating free-energy differences using molecular dynamics (MD) simulations is an important task in computational chemistry. In practice, the accuracy of the results is limited by model approximatio...

pubs.acs.org