41 citations · 44 across the 3 of their papers we have counts for
3 papers
Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations
Sehr Naseem-Khan, Louis Lagardère, Christophe Narth +4
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulat…
Computational Investigations of Selected Enzymes From Two Iron and α-ketoglutarate-Dependent Families
Madison B. Berger, Alice R. Walker, Erik Antonio Vázquez Montelongo +1
DNA alkylation is used as the key epigenetic mark in eukaryotes, however, most alkylation in DNA can result in deleterious effects. Therefore, this process needs to be tightly regu…
Development and Application of QM/MM Methods with Advanced Polarizable Potentials
Jorge Nochebuena, Sehr Naseem-Khan, G. Andrés Cisneros
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the in…