53 citations · 294 across the 16 of their papers we have counts for
5 papers · 1 filter
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…
Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics
Anders S. Christensen, Troels E. Linnet, Mikael Borg +4
We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that det…
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…
The Molecule Calculator: A web-server for fast quantum mechanics-based estimation of molecular properties
Jan H. Jensen, Jimmy C. Kromann
A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can…