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7 results in Authors: Casper Steinmann

entos: A Quantum Molecular Simulation Package

Frederick Manby, Thomas Miller, Peter Bygrave, Feizhi Ding, Thomas Dresselhaus, Fidel Batista-Romero, Alexander Buccheri, Callum Bungey, Sebastian Lee, Rocco Meli, Kaito Miyamoto, Casper Steinmann, Takashi Tsuchiya, Matthew Welborn, Timothy Wiles, Zack Williams

Version 2 posted 26 February 2019

2,178

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Theoretical and Computational Chemistry

Working Paper

Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations

Jeppe Tværmose Munk, Simon Nygaard-Thomsen, Thorleif Riis Bay Stokholm, Mads Rosander Langhorn, Casper Steinmann

Version 2 posted 05 October 2022

759

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Theoretical and Computational Chemistry

Working Paper

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

Casper Steinmann, Jan H. Jensen

Version 2 posted 29 January 2021

958

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Citations

Theoretical and Computational Chemistry

Working Paper

Virtual Screening for Promising Kinetic Stabilizers of Light Chains in Immunoglobulin Light Chain Amyloidosis Through Drug Repurposing

Jonas Jeppesen, Casper Steinmann

Version 1 posted 06 September 2023

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Physical Chemistry

Working Paper

Combining Polarizable Embedding with the Frenkel Exciton Model: Applications to Absorption Spectra with Overlapping Solute-Solvent Bands

Julie Stendevad, Jacob Kongsted, Casper Steinmann

Version 1 posted 03 January 2019

724

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Theoretical and Computational Chemistry

Working Paper

Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

Jimmy C. Kromann, Casper Steinmann, Jan Halborg Jensen

Version 1 posted 27 June 2018

989

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Theoretical and Computational Chemistry

Working Paper

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

Peter Reinholdt, Erik Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen

Version 1 posted 19 June 2019

513

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7 results in Casper Steinmann in Authors: Casper Steinmann

entos: A Quantum Molecular Simulation Package

Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

Virtual Screening for Promising Kinetic Stabilizers of Light Chains in Immunoglobulin Light Chain Amyloidosis Through Drug Repurposing

Combining Polarizable Embedding with the Frenkel Exciton Model: Applications to Absorption Spectra with Overlapping Solute-Solvent Bands

Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

7 results in Authors: Casper Steinmann