Andres.CisnerosMay 1, 2024
Just published, great work by Jorge Nochebuena on the seamless integration of GEM for QM/MM via LICHEM using Psi4 and TINKER-HP:
#compchem #compbiophys
https://pubs.aip.org/aip/jcp/article-lookup/doi/10.1063/5.0200722
Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become an essential tool in computational chemistry, particularly for analyzing compl

AIP Publishing
Andres.CisnerosFeb 6, 2023
Just online twitter@J_A_C_S, excelent job by Madison Berger twitter@Lilberger14:
Mutations on the beta-clamp of DNA pol III core affect DNA structure within complex, resulting in changes in dynamics and electric fields at proofreader active site 50-70 Å away!
#compchem #compbiophys #QMMM #MD
https://pubs.acs.org/doi/10.1021/jacs.2c11713
Andres.CisnerosJan 30, 2023

Finally online
Yazdan twitter@YazdanMaghsoud, Erik twitter@ev_montelongo, Ally twitter@Ally_Kristina and Miguel twitter@miguelesp did a great job on this exciting collaboration with Pengyu Ren and Kevin N. Dalby

#compchem #compbiophys #biophysics #hpc #QMMM #polarizable

https://pubs.acs.org/doi/10.1021/acs.jcim.2c01448