63 citations · 234 across the 8 of their papers we have counts for
8 papers
What is missing in autonomous discovery: Open challenges for the community
Phillip M. Maffettone, Pascal Friederich, Sterling G. Baird +16
Self-driving labs (SDLs) leverage combinations of artificial intelligence, automation, and advanced computing to accelerate scientific discovery. The promise of this field has give…
Response properties of embedded molecules through the polarizable embedding model
Casper Steinmann, Peter Reinholdt, Morten Steen Nørby +2
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calcu…
A computational method for the systematic screening of reaction barriers in enzymes: Searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate
Martin R. Hediger, Casper Steinmann, Luca De Vico +1
We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on…
Hybrid RHF/MP2 geometry optimizations with the Effective Fragment Molecular Orbital Method
Anders S. Christensen, Casper Steinmann, Dmitri G. Fedorov +1
The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the…
Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program
Casper Steinmann, Kristoffer L. Blædel, Anders S. Christensen +1
An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem…
Mapping Enzymatic Catalysis using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry
Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen
We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarizat…
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
Casper Steinmann, Mikael W. Ibsen, Anne S. Hansen +1
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research.…
The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen
We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab in…