Pär Söderhjelm
1 – 42 of 42
- show: 250
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2023
-
Mark
Flexibility and Function of Distal Substrate-Binding Tryptophans in the Blue Mussel β-Mannanase MeMan5A and Their Role in Hydrolysis and Transglycosylation
(
- Contribution to journal › Article
-
Mark
Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
(
- Contribution to journal › Article
- 2022
-
Mark
Flap Dynamics in Pepsin-Like Aspartic Proteases : A Computational Perspective Using Plasmepsin-II and BACE-1 as Model Systems
(
- Contribution to journal › Article
- 2018
-
Mark
How proteins modify water dynamics
(
- Contribution to journal › Article
-
Mark
The geometry of protein hydration
(
- Contribution to journal › Article
-
Mark
The spatial range of protein hydration
(
- Contribution to journal › Article
-
Mark
Can MM/GBSA calculations be sped up by system truncation?
(
- Contribution to journal › Article
-
Mark
Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
(
- Contribution to journal › Article
- 2017
-
Mark
Resolving the problem of trapped water in binding cavities : prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
(
- Contribution to journal › Article
- 2016
-
Mark
Flap Dynamics in Aspartic Proteases : A Computational Perspective
(
- Contribution to journal › Scientific review
-
Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
(
- Contribution to journal › Article
-
Mark
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
(
- Contribution to journal › Article
- 2015
-
Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article
- 2014
-
Mark
Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics
(
- Contribution to journal › Article
-
Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
(
- Contribution to journal › Article
-
Mark
Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.
(
- Contribution to journal › Article
-
Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
(
- Contribution to journal › Article
- 2013
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
(
- Contribution to journal › Article
-
Mark
Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
(
- Contribution to journal › Article
-
Mark
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
(
- Contribution to journal › Article
- 2012
-
Mark
Transferability of conformational dependent charges from protein simulations
(
- Contribution to journal › Article
-
Mark
Quantum mechanics in structure-based ligand design
(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2011
-
Mark
Conformational Dependence of Isotropic Polarizabilities
(
- Contribution to journal › Article
- 2010
-
Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
(
- Contribution to journal › Article
-
Mark
Nonpolar Solvation Free Energies of Protein-Ligand Complexes
(
- Contribution to journal › Article
-
Mark
Ligand affinities estimated by quantum chemical calculations
(
- Contribution to journal › Article
- 2009
-
Mark
Calculation of Protein-Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects
(
- Contribution to journal › Article
-
Mark
On the coupling of intermolecular polarization and repulsion through pseudo-potentials
(
- Contribution to journal › Article
-
Mark
How accurate are continuum solvation models for drug-like molecules?
(
- Contribution to journal › Article
-
Mark
Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
(
- Contribution to journal › Article
-
Mark
Conformational dependence of charges in protein simulations
(
- Contribution to journal › Article
-
Mark
How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations
(
- Contribution to journal › Article
-
Mark
A first-principles approach to protein–ligand interaction
2009)(
- Thesis › Doctoral thesis (compilation)
- 2008
-
Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
(
- Contribution to journal › Article
-
Mark
On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.
(
- Contribution to journal › Article
-
Mark
The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
(
- Contribution to journal › Article
-
Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
(
- Contribution to journal › Article
-
Mark
Accuracy of typical approximations in classical models of intermolecular polarization
(
- Contribution to journal › Article
- 2007
-
Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article
- 2006
-
Mark
Ligand affinities predicted with the MM/PBSA method: Dependence on the simulation method and the force field
(
- Contribution to journal › Article
-
Mark
Comparison of overlap-based models for approximating the exchange-repulsion energy
(
- Contribution to journal › Article
-
Mark
Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase
(
- Contribution to journal › Article