Recent publications

A Review of Large Language Models and Autonomous Agents in Chemistry.

Predicting small molecules solubility on endpoint devices using deep ensemble neural networks.

Bayesian optimization of catalysts with in-context learning.

pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules.

Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field.

Molecular Dynamics Simulations of PAMAM and PPI Dendrimers Using the GROMOS-Compatible 2016H66 Force Field