Search filters

List of works by Casper Steinmann

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

scientific article published on 23 July 2013

An averaged polarizable potential for multiscale modeling in phospholipid membranes.

scientific article published on 3 February 2017

Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

scientific article published on 19 December 2016

Computational Approach for Studying Optical Properties of DNA Systems in Solution

scientific article published on 14 September 2016

Computational Approach to Evaluation of Optical Properties of Membrane Probes

scientific article

Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy".

scientific article published on 23 June 2015

FragIt: a tool to prepare input files for fragment based quantum chemical calculations

scientific article

Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

scientific article

Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods

Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition

scientific article (publication date: 2014)

Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method.

scientific article published on 8 February 2017

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach.

scientific article

Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.

scientific article

Polarizable density embedding: a new QM/QM/MM-based computational strategy

scientific article published on 2 February 2015

Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations

scientific article published on 25 May 2018

Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies

article

Paulina is supported by:

About Paulina

Help