We introduce Lambda-ABF-OPES+ ($\text{LAO+}$), a multi-replica framework for absolute binding free energy (ABFE) calculations that accelerates both the alchemical transformation and the slow ``orthogo...

We introduce Lambda-ABF-OPES+ ($\text{LAO+}$), a multi-replica framework for absolute binding free energy (ABFE) calculations that accelerates both the alchemical transformation and the slow ``orthogo...

Interactions between polar molecules are expected to become increasingly strong at low collision energies through dipole–dipole forces. Now it has been shown that ammonia molecules instead exhibit sup...

A new strategy using Lie-Algebra generator pools enables efficient Variational Quantum Eigensolvers for complex quantum chemistry simulations.

Scaling Down to Speed Up: Lie Algebra Pools for Variational Eigensolvers

Szegedy’s quantum walk, offering a potentially quadratic acceleration to Metropolis-Hastings simulations, now benefits from a novel implementation.

Quantum circuits for the Metropolis-Hastings algorithm, Claudon, Baptiste, Rodenas Ruiz, Pablo, Piquemal, Jean-Philip, Monmarché, Pierre

The International Society of Quantum Biology and Pharmacology The ISQBP is a society founded in 1970 to provide a forum for chemists, pharmacologists, and biologists to discuss and extend the impact...

breaking barriers with the computational microscope

High-performance molecular visualization software. Contribute to VTX-Molecular-Visualization/VTX development by creating an account on GitHub.

An analysis of 97 million citations has found that rates of fabricated citations have climbed steeply since 2023.

Communications Chemistry, Published online: 08 May 2026; doi:10.1038/s42004-026-02022-6Relative Binding Free Energy (RBFE) calculations are essential for drug discovery but are often hindered by high computational costs and limited reliability for complex transformations. Here, the authors introduce the Dual-LAO framework integrating Lambda-ABF-OPES, dual topology, and dual-DBC restraints, that accelerates RBFE calculations by 15 to 30 times, maintains high accuracy and tackles previously prohibitive molecular changes.

Relative Binding Free Energy (RBFE) calculations are essential for drug discovery but are often hindered by high computational costs and limited reliability for complex transformations. Here, the auth...

The ERC Scientific Council has listened to the concerns from members of the research community about the recent announcement on changes to the re-submission rules. The changes, intended to manage the ...

The ERC plans to launch the grant competitions under its 2027 Work Programme between July 2026 and June 2027, with the calls for proposals introducing several changes to the eligibility rules for appl...

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Quantum state preparation is a central primitive in many quantum algorithms, yet it is generally resource intensive, with efficient constructions known only for structured families of states. This wor...

For years, complex quantum algorithms have struggled to deliver dependable results on existing hardware due to inherent noise. Now, a quantum Markov Chain Monte Carlo algorithm has been successfully i...

Researchers simulated nearly every molecule in a bacterial cell — and then watched the cell grow and reproduce.