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Jul 2026

Efficient Force Evaluation via Fragmentation: Toward Geometry Optimization of Protein-Ligand Systems with Quantum Mechanical Accuracy.

This work presents a hybrid fragmentation-based approach, FragQMMM, that enables efficient and accurate force evaluation for large molecular systems, and successfully reproduces the hydrogen-bond network and preserving the underlying structure-activity relationship.

R. Han, Zonghua Bo, Jiawei Yan · 0 citations
Open access Aug 2026

Fast intermolecular interaction energy calculation with the OPLS-AA force field

A fast pipeline based on the OPLS-AA force field is presented that enables the automated calculation of non-bonding intermolecular (dimer) interaction energies derived from a set of small organic (monomer) molecules. To calculate the non-bonding contributions, optimized geometries of the monomer molecules as well as th...

Mirco Daniel, Hannah Kullik, Martin Urban et al. · 0 citations
Jul 2026

A refined general AMBER force field for liquid acetonitrile: Development and validation.

GAFF-ACN, a refined general AMBER force field specific for liquid acetonitrile, is introduced aiming for accurately reproducing both the experimental density and static dielectric constant using classical NPT molecular dynamics (MD) simulations. Its parameterization combines a quantum-mechanically derived geometry with...

Noah Deveaux, Benoît Champagne, Tárcius N. Ramos · 0 citations
Review Jul 2026

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

The present work revisits the methods within CP2K that turn electronic structure into dynamics, transport, and spectroscopic response, highlighting CP2K's unique capability to unify quantum chemistry with quantum and statistical mechanics within a versatile, holistic simulation environment.

Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty et al. · 1 citation · ⚡1
Preprint Jul 2026

Quantum Computing Enabled ab initio Molecular Dynamics Simulations

These benchmarks establish LUCJ+SQD as a practical route for integrating current quantum hardware into QM/MM molecular dynamics and provide an early demonstration of condensed-phase QM/MM dynamics driven by a quantum electronic-structure engine.

Susanta Das, Subhamoy Bhowmik, Zhen Li et al. · 0 citations
Open access Aug 2026

Fast-Forward: Automatic Assignment and Assessment of Bonded Parameters for the Martini Force Field

A new software package, Fast-Forward, which aids parametrization of models for the widely used Martini coarse-grained force field, and offers a system-agnostic suite of tools to parametrize molecules of any size, existing in any environment.

Christopher Brasnett, Maximilian Fidlin, Thilo Duve et al. · 1 citation · ⚡1

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