67 citations · 152 across the 10 of their papers we have counts for
11 papers
Gradient-Based Inverse Design of Free-Energy Landscapes with Diffusion Models
Eli Zick, Dan Mendels
Free-energy surfaces govern the populations of metastable states and the barriers that control transitions between them, making their direct optimization a central challenge in mol…
Systematic Modification of Functionality in Disordered Elastic Networks Through Free Energy Surface Tailoring
Dan Mendels, Fabian Byléhn, Timothy W. Sirk +1
Advances in manufacturing and characterization of complex molecular systems have created a need for new methods for design at molecular length scales. Emerging approaches are incre…
Solubility of organic salts in solvent-antisolvent mixtures: A combined experimental and molecular dynamics simulations approach
Zoran Bjelobrk, Ashwin Kumar Rajagopalan, Dan Mendels +3
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the…
Collective Variables for Free Energy Surface Tailoring -- Understanding and Modifying Functionality in Systems Dominated by Rare Events
Dan Mendels, Juan J. de Pablo
We introduce a method for elucidating and modifying the functionality of systems dominated by rare events that relies on the automated tuning of their underlying free energy surfac…
Solubility prediction of organic molecules with molecular dynamics simulations
Zoran Bjelobrk, Dan Mendels, Tarak Karmakar +2
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free…
Blind search for complex chemical pathways using Harmonic Linear Discriminant Analysis
Valerio Rizzi, Dan Mendels, Emilia Sicilia +1
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Expe…