3 papers
physics.comp-ph2026
Collaborate to decorrelate in path space: Hamiltonian replica exchange transition interface sampling (HRETIS)
Sina Safaei, Parham Rezaee, An Ghysels
We present Hamiltonian Replica Exchange Transition Interface Sampling (HRETIS), a path sampling framework designed to efficiently sample rare events in systems with complex potenti…
physics.med-ph2024
Screening of BindingDB database ligands against EGFR, HER2, Estrogen, Progesterone and NF-kB receptors based on machine learning and molecular docking
Parham Rezaee, Shahab Rezaee, Malik Maaza +1
Breast cancer, the second most prevalent cancer among women worldwide, necessitates the exploration of novel therapeutic approaches. To target the four subgroups of breast cancer "…
physics.chem-ph2024
CO2 capture using boron, nitrogen, and phosphorus-doped C20 in the present electric field: A DFT study
Parham Rezaee, Shervin Alikhah Asl, Mohammad Hasan Javadi +5
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as…