Publications by authors named "Uriel Alejandro Nolasco-Hernandez"
J Chem Inf Model
February 2023
Article Synopsis
- The text introduces a more efficient algorithm for solving the near-congruence problem in rigid molecules and clusters using iterative assignment and alignment steps with biased costs.
- This new method enhances efficiency by up to 5 orders of magnitude compared to older, unbiased approaches and is capable of handling large systems with hundreds or thousands of atoms.
- The algorithm, available as an open-source Fortran library, can be utilized in global optimization techniques to identify local minima or basins in molecular structures.
