9 citations · 19 across the 5 of their papers we have counts for
6 papers
Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential
Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal +10
Electronic rearrangements associated with bond forming/breaking in catalytic enzymes require quantum mechanical (QM) treatment beyond classical molecular mechanics (MM). Hybrid QM/…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
Aniruddha Seal, Simone Perego, Matthew R. Hennefarth +5
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant…
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
A Modular and Extensible CHARMM-Compatible Model for All-Atom Simulation of Polypeptoids
Alex Berlaga, Kaylyn Torkelson, Aniruddha Seal +2
Peptoids (N-substituted glycines) are a class of sequence-defined synthetic peptidomimetic polymers with applications including drug delivery, catalysis, and biomimicry. Classical…
Incorporating Ion-Specific van der Waals and Soft Repulsive Interactions in the Poisson-Boltzmann Theory of Electrical Double Layers
Aniruddha Seal, Utkarsh Tiwari, Ankur Gupta +1
Electrical double layers (EDLs) arise when an electrolyte is in contact with a charged surface, and are encountered in several application areas including batteries, supercapacitor…