An illustration of molecular interaction activity within the docked complex (TLR3-Vaccine). by Saurav Kumar Mishra (13228369)

Calculating Free-Energy Differences Using an Average Force: A Tutorial for Adaptive Biasing Force Simulations by Radu A. Talmazan (9454166)

“…The purpose of this tutorial is to get the reader familiarized with the calculation of a free-energy change along a reaction-coordinate (RC) model through a number of applications of variants of the importance-sampling adaptive biasing force algorithm. …”

data by Honghui Shang (21505580)

“…The repository includes: (1) Fenton reaction coordinate energetic profiles with relative energy calculations, (2) Performance benchmark data comparing QiankunNet and NAQS algorithms across multiple molecular systems (H₂, LiH, H₂O, CH₂, NH₃, CH₄, PH₃, LiF, LiCl, H₂S, Li₂O) with convergence time analysis, and (3) Additional quantum chemistry data for C₂ and N₂ molecules potential energy surface and the effect of parameters for H₂O. …”

Landscape17 by Vlad Carare (22092515)

“…<h2>Overview</h2><p dir="ltr">Machine learning interatomic potentials (MLIPs) have achieved remarkable accuracy on standard benchmarks, yet their ability to reproduce molecular kinetics – critical for reaction rate calculations – remains largely unexplored. …”