Publications by authors named "Casper Steinmann"

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Adding value to botanical resources: Metabolic network analysis along with high-resolution bioassays screening and UHPLC-qToF-high-resolution MS/MS profiling detail the pharmacological potential of underexplored Latin-American plants.
Chao Liang, Oliver Gericke, Yong Zhao, Casper Steinmann, Parvathy Krishnan

Fitoterapia· September 2025

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CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13.
Oleksandra Herasymenko, Madhushika Silva, Abd Al-Aziz A Abu-Saleh, Ayaz Ahmad, Jesus Alvarado-Huayhuaz, Casper Steinmann

J Chem Inf Model· July 2025

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CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein.
Fengling Li, Suzanne Ackloo, Cheryl H Arrowsmith, Fuqiang Ban, Christopher J Barden, Casper Steinmann

J Chem Inf Model· November 2024

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cclib 2.0: An updated architecture for interoperable computational chemistry.
Eric Berquist, Amanda Dumi, Shiv Upadhyay, Omri D Abarbanel, Minsik Cho, Casper Steinmann

J Chem Phys· July 2024

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Supramolecular Complexes of Plant Neurotoxin Veratridine with Cyclodextrins and Their Antidote-like Effect on Neuro-2a Cell Viability.
Laura A Uribe, Sandra Leonardo, Thorbjørn Terndrup Nielsen, Casper Steinmann, Mònica Campàs

Pharmaceutics· March 2022

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The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se, and Br.
Casper Steinmann, Stephan P A Sauer

Magn Reson Chem· November 2021

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Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments.
Peter Reinholdt, Erik Rosendahl Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen

J Chem Theory Comput· February 2020

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Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods.
Jimmy C Kromann, Casper Steinmann, Jan H Jensen

J Chem Phys· September 2018

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Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations.
Casper Steinmann, Martin A Olsson, Ulf Ryde

J Chem Theory Comput· June 2018

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Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies.
Vasanthanathan Poongavanam, Angela Corona, Casper Steinmann, Luigi Scipione, Nicole Grandi

Medchemcomm· March 2018

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Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach.
Morten S Nørby, Jógvan Magnus Haugaard Olsen, Casper Steinmann, Jacob Kongsted

J Chem Theory Comput· September 2017

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An averaged polarizable potential for multiscale modeling in phospholipid membranes.
Sarah Witzke, Nanna Holmgaard List, Jógvan Magnus Haugaard Olsen, Casper Steinmann, Michael Petersen

J Comput Chem· April 2017

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Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method.
Spencer R Pruitt, Casper Steinmann

J Phys Chem A· March 2017

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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.
Casper Steinmann, Lars Andersen Bratholm, Jógvan Magnus Haugaard Olsen, Jacob Kongsted

J Chem Theory Comput· February 2017

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Computational Approach to Evaluation of Optical Properties of Membrane Probes.
Lina J Nåbo, Nanna Holmgaard List, Casper Steinmann, Jacob Kongsted

J Chem Theory Comput· February 2017

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Computational Approach for Studying Optical Properties of DNA Systems in Solution.
Morten Steen Nørby, Casper Steinmann, Jógvan Magnus Haugaard Olsen, Hui Li, Jacob Kongsted

J Chem Theory Comput· October 2016

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Electronic Energy Transfer in Polarizable Heterogeneous Environments: A Systematic Investigation of Different Quantum Chemical Approaches.
Casper Steinmann, Jacob Kongsted

J Chem Theory Comput· September 2015

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Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition.
Vasanthanathan Poongavanam, Casper Steinmann, Jacob Kongsted

PLoS One· August 2015

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Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy".
Jógvan Magnus Haugaard Olsen, Casper Steinmann, Kenneth Ruud, Jacob Kongsted

J Phys Chem A· July 2015

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Polarizable density embedding: a new QM/QM/MM-based computational strategy.
Jógvan Magnus Haugaard Olsen, Casper Steinmann, Kenneth Ruud, Jacob Kongsted

J Phys Chem A· May 2015

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Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
Anders S Christensen, Casper Steinmann, Dmitri G Fedorov, Jan H Jensen

PLoS One· December 2014

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A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+.
Jimmy C Kromann, Anders S Christensen, Casper Steinmann, Martin Korth, Jan H Jensen

PeerJ· July 2014

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Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.
Casper Steinmann, Jógvan Magnus Haugaard Olsen, Jacob Kongsted

J Chem Theory Comput· March 2014

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Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.
Casper Steinmann, Kristoffer L Blædel, Anders S Christensen, Jan H Jensen

PLoS One· January 2014

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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, Jan H Jensen

PeerJ· August 2013

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