List of works - Pär Söderhjelm

Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

scientific article published in 2007

Accuracy of typical approximations in classical models of intermolecular polarization

scientific article published on 01 January 2008

Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations

scientific article published on 8 November 2012

Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration

scientific article published on 29 July 2011

Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model

scientific article published on 17 August 2015

Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects

scientific article published on 01 August 2009

Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations ⬇️

scientific article published on April 18, 2013

Comparison of overlap-based models for approximating the exchange-repulsion energy

scientific article published on 01 June 2006

Conformational Dependence of Isotropic Polarizabilities

scientific article published on 11 April 2011

Conformational dependence of charges in protein simulations.

scientific article

Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.

scientific article published on 27 April 2016

Coupled-cluster interaction energies for 200-atom host-guest systems

scientific article published on 26 September 2014

Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins

scientific article published on 22 August 2013

Estimates of ligand-binding affinities supported by quantum mechanical methods.

scientific article published on 28 January 2010

Flap Dynamics in Aspartic Proteases: A Computational Perspective

scientific article published on 13 February 2016

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies

scientific article published on 04 April 2014

How accurate are continuum solvation models for drug-like molecules?

scientific article

How accurate can a force field become? A polarizable multipole model combined with fragment-wise quantum-mechanical calculations

scientific article published on 01 January 2009

Ligand Affinities Estimated by Quantum Chemical Calculations

scientific article

Ligand affinities predicted with the MM/PBSA method: dependence on the simulation method and the force field.

scientific article published in November 2006

Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods.

scientific article published on 14 April 2016

Locating binding poses in protein-ligand systems using reconnaissance metadynamics ⬇️

scientific article published on March 21, 2012

Nonpolar Solvation Free Energies of Protein-Ligand Complexes

scientific article published on 28 September 2010

On the Convergence of QM/MM Energies

scientific article published on 07 February 2011

On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.

scientific article published in May 2008

Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics

scientific article published on 18 February 2014

Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling.

scientific article

Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.

scientific article

Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities

scientific article published on 01 March 2009

Proton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy Perturbations

scientific article published on 01 June 2008

QM/MM-PBSA method to estimate free energies for reactions in proteins.

scientific article published on 9 September 2008

Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.

scientific article published on 29 August 2016

List of works by Pär Söderhjelm

Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

Accuracy of typical approximations in classical models of intermolecular polarization

Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations

Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration

Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model

Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects

Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations ⬇️

Comparison of overlap-based models for approximating the exchange-repulsion energy

Conformational Dependence of Isotropic Polarizabilities

Conformational dependence of charges in protein simulations.

Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.

Coupled-cluster interaction energies for 200-atom host-guest systems

Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins

Estimates of ligand-binding affinities supported by quantum mechanical methods.

Flap Dynamics in Aspartic Proteases: A Computational Perspective

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies

How accurate are continuum solvation models for drug-like molecules?

How accurate can a force field become? A polarizable multipole model combined with fragment-wise quantum-mechanical calculations

Ligand Affinities Estimated by Quantum Chemical Calculations

Ligand affinities predicted with the MM/PBSA method: dependence on the simulation method and the force field.

Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods.

Locating binding poses in protein-ligand systems using reconnaissance metadynamics ⬇️

Nonpolar Solvation Free Energies of Protein-Ligand Complexes

On the Convergence of QM/MM Energies

On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.

Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics

Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling.

Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.

Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities

Proton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy Perturbations

QM/MM-PBSA method to estimate free energies for reactions in proteins.

Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.

The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)